2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 439055
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H22ClN3O2/c1-12-14-4-2-3-5-16(14)23-18(22-12)8-9-21-19(25)11-13-6-7-17(24)15(20)10-13/h6-7,10,24H,2-5,8-9,11H2,1H3,(H,21,25)
• InChIKey: UJUNUFPJCOYHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.933261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.302315
• LogD (pH = 7.4): 3.1932323
• Log P: 3.304249
• 摩尔折射率: 98.0071 cm^3
• 极化性: 37.456085 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 2.55
• LOG S: -3.42
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5