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

• ChemBase编号: 326458
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: C(=O)(c1ncccc1)N(CCSc1ccc(Cl)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccccn1)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN2O2S/c17-13-4-6-14(7-5-13)22-12-10-19(9-11-20)16(21)15-3-1-2-8-18-15/h1-8,20H,9-12H2
• InChIKey: QAZLNDISUKSMQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.523596
• LogD (pH = 7.4): 2.5236113
• Log P: 2.5236113
• 摩尔折射率: 90.5491 cm^3
• 极化性: 34.768906 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: 2.71
• LOG S: -3.97
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7