methyl 3-[(6-chloro-2H-1,3-benzodioxol-5-yl)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: 388990
• 分子式: C22H25ClN2O6
• 平均质量: 448.8967
• 单一同位素质量: 448.14011421
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H25ClN2O6/c1-13(2)31-19-10-20(26)25-7-6-24(5-4-16(25)21(19)22(27)28-3)11-14-8-17-18(9-15(14)23)30-12-29-17/h8-10,13H,4-7,11-12H2,1-3H3
• InChIKey: INOUOTDWOABZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(6-chloro-2H-1,3-benzodioxol-5-yl)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-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1990548
• LogD (pH = 7.4): 2.193758
• Log P: 2.2461114
• 摩尔折射率: 116.6915 cm^3
• 极化性: 44.62029 Å^3
• 极化表面积: 77.54 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: 0
• Log P: 3.43
• LOG S: -1.38
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 4