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

• ChemBase编号: 787929
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)CC1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cnc2c(c1=O)ccc(c2C)C)C1CC1
• InChI: InChI=1S/C20H25N3O2/c1-13-5-8-17-18(14(13)2)21-12-23(20(17)25)11-15-4-3-9-22(10-15)19(24)16-6-7-16/h5,8,12,15-16H,3-4,6-7,9-11H2,1-2H3
• InChIKey: LFIANFFVVVTJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-7,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-7,8-dimethylquinazolin-4-one
• 别名: 3-{[1-(cyclopropylcarbonyl)piperidin-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): 2.509785
• LogD (pH = 7.4): 2.5109005
• Log P: 2.5109148
• 摩尔折射率: 99.7192 cm^3
• 极化性: 36.680576 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: 1.1
• LOG S: -2.62
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3