4-methyl-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pentanamide

• ChemBase编号: 492229
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)C(=O)NC1CCCc2c1cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C20H23N3O2/c1-13(2)11-18(24)20(25)23-17-10-6-9-16-15(17)12-21-19(22-16)14-7-4-3-5-8-14/h3-5,7-8,12-13,17H,6,9-11H2,1-2H3,(H,23,25)
• InChIKey: SANAQTWIMTXPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pentanamide
• IUPAC传统名: 4-methyl-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pentanamide
• 别名: 4-methyl-2-oxo-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pentanamide

理论计算性质

JChem

• Acid pKa: 12.294095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9413133
• LogD (pH = 7.4): 3.9415345
• Log P: 3.9415426
• 摩尔折射率: 106.9311 cm^3
• 极化性: 37.699013 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.38
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5