3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide

• ChemBase编号: 821396
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(c1c(O)cccc1)(c1cc(Cl)ccc1)CC(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC(c1ccccc1O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClNO3/c22-15-5-3-4-14(12-15)19(18-6-1-2-7-20(18)25)13-21(26)23-16-8-10-17(24)11-9-16/h1-7,12,16-17,19,24-25H,8-11,13H2,(H,23,26)/t16-,17-,19?
• InChIKey: BLVVDGGKKJMUGQ-JHNFVTJISA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• 别名: 3-(3-chlorophenyl)-N-(trans-4-hydroxycyclohexyl)-3-(2-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.292521
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.606081
• LogD (pH = 7.4): 3.600657
• Log P: 3.6061506
• 摩尔折射率: 102.7985 cm^3
• 极化性: 40.060223 Å^3
• 极化表面积: 69.56 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: 3
• 质子供体: 3
• Log P: 2.25
• LOG S: -5.01
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5