2-chloro-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)pyridine-4-carboxamide

• ChemBase编号: 334837
• 分子式: C16H16Cl2N2O2S
• 平均质量: 371.28144
• 单一同位素质量: 370.03095412
• SMILES: C(=O)(c1cc(ncc1)Cl)N(CCSc1ccc(Cl)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccnc(c1)Cl)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H16Cl2N2O2S/c17-13-1-3-14(4-2-13)23-10-8-20(7-9-21)16(22)12-5-6-19-15(18)11-12/h1-6,11,21H,7-10H2
• InChIKey: APSZQLDKTUINJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)pyridine-4-carboxamide
• 别名: 2-chloro-N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 15.573596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9619825
• LogD (pH = 7.4): 2.961983
• Log P: 2.961983
• 摩尔折射率: 96.7872 cm^3
• 极化性: 36.732162 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 3.46
• LOG S: -4.86
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7