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

• ChemBase ID: 391882
• Molecular Formular: C23H26N4O5S
• Molecular Mass: 470.54134
• Monoisotopic Mass: 470.16239095
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1nc(sc1)C)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C23H26N4O5S/c1-14(18-5-4-10-32-18)24-23(30)22-17-6-7-26(20(28)11-16-13-33-15(2)25-16)8-9-27(17)21(29)12-19(22)31-3/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,24,30)
• InChIKey: BTQWCDQXVHRPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.747623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.012638348
• LogD (pH = 7.4): -0.011298889
• Log P: -0.011280034
• Molar Refractivity: 123.9821 cm^3
• Polarizability: 46.434425 Å^3
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -4.67
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 5