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

• ChemBase编号: 400895
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(n(ccn1)C)CNC(=O)CC(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1cccc(c1)O)NCc1nccn1C
• InChI: InChI=1S/C20H20ClN3O2/c1-24-10-9-22-19(24)13-23-20(26)12-17(14-5-4-6-15(25)11-14)16-7-2-3-8-18(16)21/h2-11,17,25H,12-13H2,1H3,(H,23,26)
• InChIKey: VPULOEHMNJRQGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.43857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5443969
• LogD (pH = 7.4): 3.0746
• Log P: 3.0964444
• 摩尔折射率: 101.9059 cm^3
• 极化性: 39.13358 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -5.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6