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

• ChemBase编号: 844737
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(O)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(CNC(=O)Cc1c2C(=O)CC(Cc2n(c1C)CC(C)C)(C)C)O
• InChI: InChI=1S/C20H32N2O3/c1-12(2)11-22-14(4)15(7-18(25)21-10-13(3)23)19-16(22)8-20(5,6)9-17(19)24/h12-13,23H,7-11H2,1-6H3,(H,21,25)
• InChIKey: IBHIRQWXFVBCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxypropyl)-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-hydroxypropyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: N-(2-hydroxypropyl)-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: 15.1528425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.160664
• LogD (pH = 7.4): 2.160664
• Log P: 2.160664
• 摩尔折射率: 100.6689 cm^3
• 极化性: 38.494938 Å^3
• 极化表面积: 71.33 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: 2
• Log P: 2.8
• LOG S: -4.45
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5