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

• ChemBase编号: 738808
• 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)NCCn1cncc1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCn1cncc1)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)13-26-16(3)17(21-18(26)11-22(4,5)12-19(21)27)10-20(28)24-7-9-25-8-6-23-14-25/h6,8,14-15H,7,9-13H2,1-5H3,(H,24,28)
• InChIKey: VABTUCLPBKHGHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.639617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8093951
• LogD (pH = 7.4): 2.2737315
• Log P: 2.3411179
• 摩尔折射率: 111.8983 cm^3
• 极化性: 42.440556 Å^3
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.32
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7