2-hydroxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)benzamide

• ChemBase编号: 655544
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: C(=O)(c1c(O)cccc1)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c25-19-12-5-4-9-15(19)21(26)24-18-11-6-10-17-16(18)13-22-20(23-17)14-7-2-1-3-8-14/h1-5,7-9,12-13,18,25H,6,10-11H2,(H,24,26)
• InChIKey: QOWWVIQECZJNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)benzamide
• 别名: 2-hydroxy-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.187458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.369324
• LogD (pH = 7.4): 4.3051243
• Log P: 4.37044
• 摩尔折射率: 110.46 cm^3
• 极化性: 38.403133 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 4.09
• LOG S: -4.63
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3