N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 624633
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-7-8-26-15(3)16(21-17(26)10-22(4,5)11-18(21)27)9-20(28)25(6)13-19-23-12-14(2)24-19/h12H,7-11,13H2,1-6H3,(H,23,24)
• InChIKey: MVQBMCHBHWGTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.999378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4749511
• LogD (pH = 7.4): 2.0842183
• Log P: 2.1034338
• 摩尔折射率: 111.8688 cm^3
• 极化性: 42.363705 Å^3
• 极化表面积: 70.99 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.36
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4