3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 576224
• 分子式: C22H21ClN2O2
• 平均质量: 380.86734
• 单一同位素质量: 380.1291556
• SMILES: C(CC(=O)N(Cc1cnccc1)C)(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)CC(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C22H21ClN2O2/c1-25(15-16-6-5-11-24-14-16)22(27)13-20(17-7-4-8-18(26)12-17)19-9-2-3-10-21(19)23/h2-12,14,20,26H,13,15H2,1H3
• InChIKey: TXJAYSUMIGJDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.438574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.85174
• LogD (pH = 7.4): 3.919133
• Log P: 3.9240754
• 摩尔折射率: 107.4672 cm^3
• 极化性: 41.49419 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 3.05
• LOG S: -5.28
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6