4-(4-chlorophenyl)-N-(2-hydroxy-1-phenylethyl)butanamide

• ChemBase编号: 445455
• 分子式: C18H20ClNO2
• 平均质量: 317.8099
• 单一同位素质量: 317.11825657
• SMILES: N(C(=O)CCCc1ccc(Cl)cc1)C(c1ccccc1)CO
• Canonical SMILES: OCC(c1ccccc1)NC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClNO2/c19-16-11-9-14(10-12-16)5-4-8-18(22)20-17(13-21)15-6-2-1-3-7-15/h1-3,6-7,9-12,17,21H,4-5,8,13H2,(H,20,22)
• InChIKey: GQIYXGRGEMCNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-(2-hydroxy-1-phenylethyl)butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-(2-hydroxy-1-phenylethyl)butanamide
• 别名: 4-(4-chlorophenyl)-N-(2-hydroxy-1-phenylethyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.927921
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6150477
• LogD (pH = 7.4): 3.6150465
• Log P: 3.6150477
• 摩尔折射率: 88.6664 cm^3
• 极化性: 34.654446 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7