4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 343193
• 分子式: C17H16N2O5
• 平均质量: 328.31934
• 单一同位素质量: 328.10592162
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C17H16N2O5/c1-18-13-6-4-3-5-12(13)17(22)19(9-16(18)21)8-11-7-14(20)15(23-2)10-24-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: PFGUEOCSBMXYQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20526609
• LogD (pH = 7.4): 0.20526612
• Log P: 0.20526612
• 摩尔折射率: 88.1052 cm^3
• 极化性: 32.362022 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.52
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3