3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 469094
• 分子式: C22H21ClN2O2
• 平均质量: 380.86734
• 单一同位素质量: 380.1291556
• SMILES: C(c1cc(O)ccc1)(c1cc(Cl)ccc1)CC(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)CC(c1cccc(c1)Cl)c1cccc(c1)O
• InChI: InChI=1S/C22H21ClN2O2/c1-15-5-2-9-19(25-15)14-24-22(27)13-21(16-6-3-8-18(23)11-16)17-7-4-10-20(26)12-17/h2-12,21,26H,13-14H2,1H3,(H,24,27)
• InChIKey: VDBXERCQUAUFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(6-methylpyridin-2-yl)methyl]propanamide
• 别名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(6-methyl-2-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.438719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8267872
• LogD (pH = 7.4): 3.908105
• Log P: 3.9132414
• 摩尔折射率: 106.6398 cm^3
• 极化性: 41.41518 Å^3
• 极化表面积: 62.22 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: 3.53
• LOG S: -5.97
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6