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

• ChemBase ID: 417420
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(cc([nH]1)C)C)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C25H30N4O5/c1-15-13-16(2)26-23(15)25(32)28-9-8-18-22(20(33-5)14-21(30)29(18)11-10-28)24(31)27(4)17(3)19-7-6-12-34-19/h6-7,12-14,17,26H,8-11H2,1-5H3
• InChIKey: BZBFTPQCYJJKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.075795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7773884
• LogD (pH = 7.4): 0.7773907
• Log P: 0.7773908
• Molar Refractivity: 130.3775 cm^3
• Polarizability: 47.864613 Å^3
• Polar Surface Area: 99.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -5.49
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 4