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

• ChemBase编号: 523035
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c2c(c(nc1CNC(=O)CCc1ccc(cc1)O)C)CCCC2
• Canonical SMILES: O=C(NCc1nc(C)c2c(n1)CCCC2)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H23N3O2/c1-13-16-4-2-3-5-17(16)22-18(21-13)12-20-19(24)11-8-14-6-9-15(23)10-7-14/h6-7,9-10,23H,2-5,8,11-12H2,1H3,(H,20,24)
• InChIKey: XTNZMWLSRPVTKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9693403
• LogD (pH = 7.4): 2.9661362
• Log P: 2.9695196
• 摩尔折射率: 93.1039 cm^3
• 极化性: 35.55385 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: 2.36
• LOG S: -3.01
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5