4-(4-chlorophenyl)-N-[2-hydroxy-1-(thian-4-yl)ethyl]butanamide

• ChemBase编号: 325954
• 分子式: C17H24ClNO2S
• 平均质量: 341.89596
• 单一同位素质量: 341.12162769
• SMILES: N(C(=O)CCCc1ccc(Cl)cc1)C(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClNO2S/c18-15-6-4-13(5-7-15)2-1-3-17(21)19-16(12-20)14-8-10-22-11-9-14/h4-7,14,16,20H,1-3,8-12H2,(H,19,21)
• InChIKey: BIUKQHDONVESKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[2-hydroxy-1-(thian-4-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[2-hydroxy-1-(thian-4-yl)ethyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.739963
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2038355
• LogD (pH = 7.4): 3.2038355
• Log P: 3.2038355
• 摩尔折射率: 93.3249 cm^3
• 极化性: 36.610825 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: 2.81
• LOG S: -4.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7