methyl 3-[(4-acetamidophenyl)methyl]-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 397055
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(NC(=O)C)cc1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H29N3O5/c1-15(2)31-20-13-21(28)26-12-11-25(10-9-19(26)22(20)23(29)30-4)14-17-5-7-18(8-6-17)24-16(3)27/h5-8,13,15H,9-12,14H2,1-4H3,(H,24,27)
• InChIKey: RBVZECFUPXJQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-acetamidophenyl)methyl]-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-acetamidophenyl)methyl]-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[4-(acetylamino)benzyl]-9-isopropoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78955495
• LogD (pH = 7.4): 0.86975837
• Log P: 1.2565436
• 摩尔折射率: 120.9828 cm^3
• 极化性: 45.10124 Å^3
• 极化表面积: 88.18 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.07
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5