6,8-dimethyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 749080
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(=O)n(cnc1c(cc(c2)C)C)CC1N(C(=O)CC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(=O)n(cn2)CC1CCC(=O)N1C
• InChI: InChI=1S/C16H19N3O2/c1-10-6-11(2)15-13(7-10)16(21)19(9-17-15)8-12-4-5-14(20)18(12)3/h6-7,9,12H,4-5,8H2,1-3H3
• InChIKey: OXQWTYRISSFHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6,8-dimethyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]quinazolin-4-one
• 别名: 6,8-dimethyl-3-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.502336
• LogD (pH = 7.4): 1.5075033
• Log P: 1.5075696
• 摩尔折射率: 82.7343 cm^3
• 极化性: 30.051428 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.31
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2