N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 537426
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCSc1nccn1C
• InChI: InChI=1S/C19H24N4OS/c1-12-9-13(2)18-16(10-12)15(14(3)22-18)11-17(24)20-6-8-25-19-21-5-7-23(19)4/h5,7,9-10,22H,6,8,11H2,1-4H3,(H,20,24)
• InChIKey: ZSZFBPBDTUYVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.717637
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1349616
• LogD (pH = 7.4): 3.3097157
• Log P: 3.3126023
• 摩尔折射率: 104.779 cm^3
• 极化性: 40.6363 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.37
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6