2-hydroxy-2-(4-methoxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 388887
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c2c(c(nc1CNC(=O)C(c1ccc(cc1)OC)O)C)CCCC2
• Canonical SMILES: COc1ccc(cc1)C(C(=O)NCc1nc(C)c2c(n1)CCCC2)O
• InChI: InChI=1S/C19H23N3O3/c1-12-15-5-3-4-6-16(15)22-17(21-12)11-20-19(24)18(23)13-7-9-14(25-2)10-8-13/h7-10,18,23H,3-6,11H2,1-2H3,(H,20,24)
• InChIKey: AAFRHISIVKLBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• 别名: 2-hydroxy-2-(4-methoxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.082078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9244965
• LogD (pH = 7.4): 1.924623
• Log P: 1.9246333
• 摩尔折射率: 94.3234 cm^3
• 极化性: 36.251217 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.01
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5