7,8-dimethyl-3-{[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 753141
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)CC1CN(C(=O)C1)C(C)C
• Canonical SMILES: CC(N1CC(CC1=O)Cn1cnc2c(c1=O)ccc(c2C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-11(2)21-9-14(7-16(21)22)8-20-10-19-17-13(4)12(3)5-6-15(17)18(20)23/h5-6,10-11,14H,7-9H2,1-4H3
• InChIKey: VLOBNOFQMDTHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-3-{[5-oxo-1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(1-isopropyl-5-oxopyrrolidin-3-yl)methyl]-7,8-dimethylquinazolin-4-one
• 别名: 3-[(1-isopropyl-5-oxopyrrolidin-3-yl)methyl]-7,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8800052
• LogD (pH = 7.4): 1.8811241
• Log P: 1.8811384
• 摩尔折射率: 92.2407 cm^3
• 极化性: 33.727203 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3