N-[1-(furan-2-yl)ethyl]-9-methoxy-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 370896
• Molecular Formular: C24H27N5O4S
• Molecular Mass: 481.56728
• Monoisotopic Mass: 481.17837537
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1n3c(nc1C)scc3)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C24H27N5O4S/c1-15-18(29-10-12-34-24(29)26-15)14-27-7-6-17-22(20(32-3)13-21(30)28(17)9-8-27)23(31)25-16(2)19-5-4-11-33-19/h4-5,10-13,16H,6-9,14H2,1-3H3,(H,25,31)
• InChIKey: BBSIYHYZUIMNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-[1-(2-furyl)ethyl]-9-methoxy-3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.882005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80484545
• LogD (pH = 7.4): 0.2877005
• Log P: 0.3556273
• Molar Refractivity: 142.2479 cm^3
• Polarizability: 48.734234 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.04
• LOG S: -4.29
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 5