(2R)-2-cyclohexyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-hydroxyacetamide

• ChemBase编号: 505733
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(c(CNC(=O)[C@@H](C2CCCCC2)O)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3/c21-16-10-4-5-11-17(16)26-20-15(9-6-12-22-20)13-23-19(25)18(24)14-7-2-1-3-8-14/h4-6,9-12,14,18,24H,1-3,7-8,13H2,(H,23,25)/t18-/m1/s1
• InChIKey: OOIBAMJANLQQFB-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-hydroxyacetamide
• IUPAC传统名: (2R)-2-cyclohexyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-hydroxyacetamide
• 别名: (2R)-2-cyclohexyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.632019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4465718
• LogD (pH = 7.4): 3.4466236
• Log P: 3.4466267
• 摩尔折射率: 95.7815 cm^3
• 极化性: 37.10833 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.5
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6