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

• ChemBase编号: 525421
• 分子式: C22H21ClN2O2
• 平均质量: 380.86734
• 单一同位素质量: 380.1291556
• SMILES: C(c1c(Cl)cccc1)(c1cc(O)ccc1)CC(=O)NCc1ncccc1C
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1cccc(c1)O)NCc1ncccc1C
• InChI: InChI=1S/C22H21ClN2O2/c1-15-6-5-11-24-21(15)14-25-22(27)13-19(16-7-4-8-17(26)12-16)18-9-2-3-10-20(18)23/h2-12,19,26H,13-14H2,1H3,(H,25,27)
• InChIKey: CTQQKIGGXIGLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.237293
• LogD (pH = 7.4): 4.290576
• Log P: 4.295293
• 摩尔折射率: 107.0895 cm^3
• 极化性: 41.4184 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: 3.48
• LOG S: -5.7
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6