9-methoxy-N-methyl-3-(6-methylpyridine-2-carbonyl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 444268
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1nc(ccc1)C)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C24H26N4O4S/c1-16-5-4-6-18(25-16)23(30)27-9-7-19-22(20(32-3)13-21(29)28(19)11-10-27)24(31)26(2)14-17-8-12-33-15-17/h4-6,8,12-13,15H,7,9-11,14H2,1-3H3
• InChIKey: WSALDNCYCWLYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-(6-methylpyridine-2-carbonyl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-3-(6-methylpyridine-2-carbonyl)-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-[(6-methyl-2-pyridinyl)carbonyl]-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66760236
• LogD (pH = 7.4): 0.66769004
• Log P: 0.6676912
• 摩尔折射率: 127.909 cm^3
• 极化性: 47.441895 Å^3
• 极化表面积: 83.05 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: 0
• Log P: 1.01
• LOG S: -3.89
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4