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

• ChemBase编号: 504469
• 分子式: C24H26N4O5S
• 平均质量: 482.55204
• 单一同位素质量: 482.16239095
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nc(sc1)C)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C24H26N4O5S/c1-15-26-18(14-34-15)24(31)27-8-7-19-22(20(33-3)12-21(29)28(19)10-9-27)23(30)25-13-16-5-4-6-17(11-16)32-2/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,25,30)
• InChIKey: XWCOYRNJYQKCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(3-methoxyphenyl)methyl]-3-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methoxybenzyl)-3-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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: 14.523946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37405795
• LogD (pH = 7.4): 0.37406158
• Log P: 0.37406164
• 摩尔折射率: 129.5842 cm^3
• 极化性: 48.17736 Å^3
• 极化表面积: 101.07 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: 1
• Log P: 1.19
• LOG S: -4.96
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4