N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-1-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 485885
• 分子式: C15H18ClN3O2S
• 平均质量: 339.84032
• 单一同位素质量: 339.08082551
• SMILES: c1(C(=O)N(CCSc2ccc(Cl)cc2)CCO)n(ccn1)C
• Canonical SMILES: OCCN(C(=O)c1nccn1C)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O2S/c1-18-7-6-17-14(18)15(21)19(8-10-20)9-11-22-13-4-2-12(16)3-5-13/h2-7,20H,8-11H2,1H3
• InChIKey: YOZMDCBVOOQGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-1-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-1-methylimidazole-2-carboxamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.4

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.57345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.836548
• LogD (pH = 7.4): 1.8381637
• Log P: 1.8381845
• 摩尔折射率: 90.4067 cm^3
• 极化性: 34.274075 Å^3
• 极化表面积: 58.36 Å^2