2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 757563
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: c1(C(C2CC2)NC(=O)CSCc2c(Cl)cccc2)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3OS/c1-21-9-8-19-17(21)16(12-6-7-12)20-15(22)11-23-10-13-4-2-3-5-14(13)18/h2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,20,22)
• InChIKey: IGWLOZBKPDLICE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.147438
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4204836
• LogD (pH = 7.4): 2.9122036
• Log P: 2.9270813
• 摩尔折射率: 94.7878 cm^3
• 极化性: 36.80289 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.72
• LOG S: -4.07
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7