2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-[(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]acetamide

• ChemBase编号: 630993
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: C1(C(=O)Nc2c1cc(cc2)C)CNC(=O)CSc1n(ccn1)C
• Canonical SMILES: O=C(CSc1nccn1C)NCC1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C16H18N4O2S/c1-10-3-4-13-11(7-10)12(15(22)19-13)8-18-14(21)9-23-16-17-5-6-20(16)2/h3-7,12H,8-9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: WDSYAXPRXAOFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-[(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]acetamide
• IUPAC传统名: N-[(5-methyl-2-oxo-1,3-dihydroindol-3-yl)methyl]-2-[(1-methylimidazol-2-yl)sulfanyl]acetamide
• 别名: 2-[(1-methyl-1H-imidazol-2-yl)thio]-N-[(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.127271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.181411
• LogD (pH = 7.4): 1.3380506
• Log P: 1.3405657
• 摩尔折射率: 91.8068 cm^3
• 极化性: 34.229485 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -4.38
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5