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

• ChemBase编号: 406987
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)O)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C24H33N3O5/c1-16(2)7-9-25-24(30)23-18-8-10-26(11-12-27(18)22(29)14-21(23)32-4)15-17-5-6-20(31-3)19(28)13-17/h5-6,13-14,16,28H,7-12,15H2,1-4H3,(H,25,30)
• InChIKey: YVUMDMKZEMBFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxy-4-methoxyphenyl)methyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3-hydroxy-4-methoxyphenyl)methyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3-hydroxy-4-methoxybenzyl)-9-methoxy-N-(3-methylbutyl)-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: 9.852218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20075268
• LogD (pH = 7.4): 1.3506962
• Log P: 1.4326378
• 摩尔折射率: 125.7685 cm^3
• 极化性: 47.46536 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.64
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 5