9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 461974
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccs1)C)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C25H29N3O4S/c1-17-9-13-33-22(17)16-27-10-8-19-24(21(32-3)14-23(29)28(19)12-11-27)25(30)26-15-18-6-4-5-7-20(18)31-2/h4-7,9,13-14H,8,10-12,15-16H2,1-3H3,(H,26,30)
• InChIKey: GYICNEDVUGRIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-3-[(3-methyl-2-thienyl)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: 14.906924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07326094
• LogD (pH = 7.4): 1.6729246
• Log P: 2.2760608
• 摩尔折射率: 131.9091 cm^3
• 极化性: 49.494793 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.54
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5