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

• ChemBase编号: 556709
• 分子式: C21H19ClN2O2
• 平均质量: 366.84076
• 单一同位素质量: 366.11350554
• SMILES: C(c1cc(O)ccc1)(c1cc(Cl)ccc1)CC(=O)NCc1cnccc1
• Canonical SMILES: O=C(CC(c1cccc(c1)Cl)c1cccc(c1)O)NCc1cccnc1
• InChI: InChI=1S/C21H19ClN2O2/c22-18-7-1-5-16(10-18)20(17-6-2-8-19(25)11-17)12-21(26)24-14-15-4-3-9-23-13-15/h1-11,13,20,25H,12,14H2,(H,24,26)
• InChIKey: DGPWPJXHPSQPFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6278105
• LogD (pH = 7.4): 3.6954544
• Log P: 3.7003994
• 摩尔折射率: 102.5705 cm^3
• 极化性: 39.64915 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: 3.03
• LOG S: -5.31
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6