2-(2-chloro-4-fluorophenyl)-N-[(1r,4r)-4-methoxycyclohexyl]acetamide

• ChemBase编号: 515224
• 分子式: C15H19ClFNO2
• 平均质量: 299.7682632
• 单一同位素质量: 299.10883475
• SMILES: C(=O)(Cc1c(cc(cc1)F)Cl)N[C@H]1CC[C@@H](CC1)OC
• Canonical SMILES: CO[C@@H]1CC[C@H](CC1)NC(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C15H19ClFNO2/c1-20-13-6-4-12(5-7-13)18-15(19)8-10-2-3-11(17)9-14(10)16/h2-3,9,12-13H,4-8H2,1H3,(H,18,19)/t12-,13-
• InChIKey: NREWXSLHFXEZLE-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-[(1r,4r)-4-methoxycyclohexyl]acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-[(1r,4r)-4-methoxycyclohexyl]acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-(trans-4-methoxycyclohexyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.738173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8301528
• LogD (pH = 7.4): 2.8301525
• Log P: 2.8301528
• 摩尔折射率: 76.5406 cm^3
• 极化性: 29.660555 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.87
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4