3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-7,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 550011
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)CC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)Cn1cnc2c(c1=O)ccc(c2C)C
• InChI: InChI=1S/C17H21N3O2/c1-4-19-8-13(7-15(19)21)9-20-10-18-16-12(3)11(2)5-6-14(16)17(20)22/h5-6,10,13H,4,7-9H2,1-3H3
• InChIKey: USULYAKAPIQCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-7,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-7,8-dimethylquinazolin-4-one
• 别名: 3-[(1-ethyl-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): 1.4634302
• LogD (pH = 7.4): 1.4645491
• Log P: 1.4645634
• 摩尔折射率: 87.8219 cm^3
• 极化性: 31.889 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: 1.95
• LOG S: -3.05
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3