N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 684387
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O2S/c1-12-5-3-4-6-14(12)21-17(23)9-16(22)18-7-8-24-10-15-13(2)19-11-20-15/h3-6,11H,7-10H2,1-2H3,(H,18,22)(H,19,20)(H,21,23)
• InChIKey: ADLKMUQJFWNJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-N'-(2-methylphenyl)propanediamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.141632
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.44462222
• LogD (pH = 7.4): 1.174006
• Log P: 1.2233976
• 摩尔折射率: 98.3907 cm^3
• 极化性: 36.79284 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.63
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8