3-(1-ethyl-5-oxopyrrolidin-3-yl)-6,7-dimethoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 761802
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)C1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)n1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C16H19N3O4/c1-4-18-8-10(5-15(18)20)19-9-17-12-7-14(23-3)13(22-2)6-11(12)16(19)21/h6-7,9-10H,4-5,8H2,1-3H3
• InChIKey: FDMMWVKPBFNGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-5-oxopyrrolidin-3-yl)-6,7-dimethoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(1-ethyl-5-oxopyrrolidin-3-yl)-6,7-dimethoxyquinazolin-4-one
• 别名: 3-(1-ethyl-5-oxopyrrolidin-3-yl)-6,7-dimethoxyquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2329213
• LogD (pH = 7.4): 0.2335233
• Log P: 0.23353097
• 摩尔折射率: 85.5719 cm^3
• 极化性: 31.615856 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.41
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4