methyl 3-{[4-(diethylamino)phenyl]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: 362804
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(N(CC)CC)cc1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C25H35N3O4/c1-6-27(7-2)20-10-8-19(9-11-20)17-26-13-12-21-24(25(30)31-5)22(32-18(3)4)16-23(29)28(21)15-14-26/h8-11,16,18H,6-7,12-15,17H2,1-5H3
• InChIKey: VLLCHWUHSSXRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(diethylamino)phenyl]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-(diethylamino)phenyl]methyl}-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[4-(diethylamino)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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45169002
• LogD (pH = 7.4): 2.2927203
• Log P: 2.840493
• 摩尔折射率: 130.0456 cm^3
• 极化性: 48.70709 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.34
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4