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

• ChemBase编号: 688629
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nc[nH]c1C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nc[nH]c1C)C
• InChI: InChI=1S/C22H32N4O2/c1-13(2)11-26-15(4)16(21-18(26)8-22(5,6)9-19(21)27)7-20(28)23-10-17-14(3)24-12-25-17/h12-13H,7-11H2,1-6H3,(H,23,28)(H,24,25)
• InChIKey: SRBNJPBFBIHHCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.276658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4351811
• LogD (pH = 7.4): 2.2306643
• Log P: 2.3212273
• 摩尔折射率: 112.1527 cm^3
• 极化性: 42.3615 Å^3
• 极化表面积: 79.78 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6