4-(4-chlorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}butanamide

• ChemBase编号: 724282
• 分子式: C16H20ClN3OS
• 平均质量: 337.8675
• 单一同位素质量: 337.10156096
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCSc1nccn1C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3OS/c1-20-11-9-19-16(20)22-12-10-18-15(21)4-2-3-13-5-7-14(17)8-6-13/h5-9,11H,2-4,10,12H2,1H3,(H,18,21)
• InChIKey: GYWXZPYKXWWWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}butanamide
• 别名: 4-(4-chlorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.882764
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3029776
• LogD (pH = 7.4): 3.4777317
• Log P: 3.4806182
• 摩尔折射率: 92.4672 cm^3
• 极化性: 35.688385 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.52
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8