3-(4-acetylbenzoyl)-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: 415929
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1ccc(C(=O)C)cc1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C27H29N3O6/c1-17(22-6-5-15-36-22)28(3)27(34)25-21-11-12-29(13-14-30(21)24(32)16-23(25)35-4)26(33)20-9-7-19(8-10-20)18(2)31/h5-10,15-17H,11-14H2,1-4H3
• InChIKey: YZKXFCSHCATZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetylbenzoyl)-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-(4-acetylbenzoyl)-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-(4-acetylbenzoyl)-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: 15.864849
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.622168
• LogD (pH = 7.4): 0.6221703
• Log P: 0.6221703
• 摩尔折射率: 135.9531 cm^3
• 极化性: 50.35546 Å^3
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.73
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 5