N-[(1-methyl-1H-imidazol-2-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: 629992
• 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)NCc1n(ccn1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nccn1C)C
• InChI: InChI=1S/C22H32N4O2/c1-14(2)13-26-15(3)16(21-17(26)10-22(4,5)11-18(21)27)9-20(28)24-12-19-23-7-8-25(19)6/h7-8,14H,9-13H2,1-6H3,(H,24,28)
• InChIKey: RAHPOBBMCVWKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-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-[(1-methylimidazol-2-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-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.632592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7850415
• LogD (pH = 7.4): 2.3191273
• Log P: 2.3370366
• 摩尔折射率: 111.7489 cm^3
• 极化性: 42.358837 Å^3
• 极化表面积: 68.92 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.55
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5