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

• ChemBase编号: 774785
• 分子式: C24H26N4O5S
• 平均质量: 482.55204
• 单一同位素质量: 482.16239095
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(nccc1)OC)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)C(=O)c1cccnc1OC
• InChI: InChI=1S/C24H26N4O5S/c1-26(14-16-7-12-34-15-16)24(31)21-18-6-9-27(10-11-28(18)20(29)13-19(21)32-2)23(30)17-5-4-8-25-22(17)33-3/h4-5,7-8,12-13,15H,6,9-11,14H2,1-3H3
• InChIKey: KAWFMHRVTLSCOU-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.99
• 极化表面积: 93.97 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.58719164
• LogD (pH = 7.4): 0.58725613
• Log P: 0.5872569
• 摩尔折射率: 130.4662 cm^3
• 极化性: 48.227547 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6