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编号: 417420
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 15.075795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7773884
• LogD (pH = 7.4): 0.7773907
• Log P: 0.7773908
• 摩尔折射率: 130.3775 cm^3
• 极化性: 47.864613 Å^3
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.49
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 4