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

• ChemBase编号: 528846
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1ccc(cc1)C)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H29N5O5/c1-16-4-6-18(7-5-16)8-9-22(31)29-11-10-20-24(21(34-3)14-23(32)30(20)13-12-29)25(33)26-15-19-17(2)27-35-28-19/h4-7,14H,8-13,15H2,1-3H3,(H,26,33)
• InChIKey: WQUPSNHKZAELPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[3-(4-methylphenyl)propanoyl]-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-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[3-(4-methylphenyl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-[3-(4-methylphenyl)propanoyl]-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: 13.288946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10386702
• LogD (pH = 7.4): 0.103867345
• Log P: 0.10386785
• 摩尔折射率: 131.9774 cm^3
• 极化性: 48.634083 Å^3
• 极化表面积: 117.87 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: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.8
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 6