N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 465889
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N(Cc1n(ccn1)C)C(C)C)C
• Canonical SMILES: CC(N(C(=O)CSc1cn(c2c1cccc2)C)Cc1nccn1C)C
• InChI: InChI=1S/C19H24N4OS/c1-14(2)23(12-18-20-9-10-21(18)3)19(24)13-25-17-11-22(4)16-8-6-5-7-15(16)17/h5-11,14H,12-13H2,1-4H3
• InChIKey: XWUBZANPUGCEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.739136
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8586121
• LogD (pH = 7.4): 2.3895283
• Log P: 2.4071887
• 摩尔折射率: 103.6064 cm^3
• 极化性: 40.779472 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.63
• LOG S: -4.04
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6