3-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)thiophene-2-carboxamide

• ChemBase编号: 770142
• 分子式: C20H19N3OS
• 平均质量: 349.44936
• 单一同位素质量: 349.12488324
• SMILES: C(=O)(c1c(ccs1)C)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1sccc1C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H19N3OS/c1-13-10-11-25-18(13)20(24)23-17-9-5-8-16-15(17)12-21-19(22-16)14-6-3-2-4-7-14/h2-4,6-7,10-12,17H,5,8-9H2,1H3,(H,23,24)
• InChIKey: IOHFISHLCMXEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)thiophene-2-carboxamide
• 别名: 3-methyl-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.787867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4105663
• LogD (pH = 7.4): 4.410792
• Log P: 4.4107947
• 摩尔折射率: 110.4102 cm^3
• 极化性: 38.21806 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 3.44
• LOG S: -5.93
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3