3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 762058
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: n1c([nH]cc1C)CN(C(=O)CC(c1c(Cl)cccc1)c1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C21H22ClN3O2/c1-14-12-23-20(24-14)13-25(2)21(27)11-18(15-6-5-7-16(26)10-15)17-8-3-4-9-19(17)22/h3-10,12,18,26H,11,13H2,1-2H3,(H,23,24)
• InChIKey: YBIIUNPPIYPTFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• 别名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.438737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5992792
• LogD (pH = 7.4): 3.204666
• Log P: 3.2278144
• 摩尔折射率: 106.4974 cm^3
• 极化性: 40.977905 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -5.49
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6