3-(2-chlorophenyl)-N-cyclobutyl-3-(3-hydroxyphenyl)propanamide

• ChemBase编号: 514930
• 分子式: C19H20ClNO2
• 平均质量: 329.8206
• 单一同位素质量: 329.11825657
• SMILES: C(c1c(Cl)cccc1)(c1cc(O)ccc1)CC(=O)NC1CCC1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1cccc(c1)O)NC1CCC1
• InChI: InChI=1S/C19H20ClNO2/c20-18-10-2-1-9-16(18)17(13-5-3-8-15(22)11-13)12-19(23)21-14-6-4-7-14/h1-3,5,8-11,14,17,22H,4,6-7,12H2,(H,21,23)
• InChIKey: YSVLPDLCPJFJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-cyclobutyl-3-(3-hydroxyphenyl)propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-cyclobutyl-3-(3-hydroxyphenyl)propanamide
• 别名: 3-(2-chlorophenyl)-N-cyclobutyl-3-(3-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.438562
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.103682
• LogD (pH = 7.4): 4.099799
• Log P: 4.1037316
• 摩尔折射率: 91.927 cm^3
• 极化性: 35.75598 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5