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

• ChemBase编号: 718483
• 分子式: C25H29N3O7
• 平均质量: 483.51366
• 单一同位素质量: 483.20055028
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1=C(OCCO1)C)CC2)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc(cc1)OC)CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C25H29N3O7/c1-16-23(35-13-12-34-16)25(31)27-9-8-19-22(20(33-3)14-21(29)28(19)11-10-27)24(30)26-15-17-4-6-18(32-2)7-5-17/h4-7,14H,8-13,15H2,1-3H3,(H,26,30)
• InChIKey: GATVVNFDXRGMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methoxyphenyl)methyl]-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-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-[(4-methoxyphenyl)methyl]-3-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(4-methoxybenzyl)-3-[(3-methyl-5,6-dihydro-1,4-dioxin-2-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: 14.714319
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.87412965
• LogD (pH = 7.4): -0.8741286
• Log P: -0.8741286
• 摩尔折射率: 131.5819 cm^3
• 极化性: 48.863422 Å^3
• 极化表面积: 106.64 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: 7
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.68
• 极化表面积: 108.33 Å^2
• 可自由旋转的化学键: 4