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

• ChemBase编号: 591413
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ccncc1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1ccncc1)C
• InChI: InChI=1S/C23H31N3O2/c1-15(2)14-26-16(3)18(22-19(26)11-23(4,5)12-20(22)27)10-21(28)25-13-17-6-8-24-9-7-17/h6-9,15H,10-14H2,1-5H3,(H,25,28)
• InChIKey: BHZIZAJTQBEWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.433766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8313046
• LogD (pH = 7.4): 2.9393706
• Log P: 2.9409916
• 摩尔折射率: 112.4135 cm^3
• 极化性: 42.881447 Å^3
• 极化表面积: 63.99 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: 3.4
• LOG S: -5.42
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5