4-(4-chlorophenyl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]butanamide

• ChemBase编号: 849358
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: C(=O)(NCC(c1ncccc1)O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCC(c1ccccn1)O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O2/c18-14-9-7-13(8-10-14)4-3-6-17(22)20-12-16(21)15-5-1-2-11-19-15/h1-2,5,7-11,16,21H,3-4,6,12H2,(H,20,22)
• InChIKey: DXIWMVVANWJLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[2-hydroxy-2-(2-pyridinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.391906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5846205
• LogD (pH = 7.4): 2.630417
• Log P: 2.6310365
• 摩尔折射率: 86.0624 cm^3
• 极化性: 33.761456 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.86
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7