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

• ChemBase编号: 562916
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: n1(c2c(c(c1C)CC(=O)NCCO)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: OCCNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C
• InChI: InChI=1S/C19H30N2O3/c1-12(2)11-21-13(3)14(8-17(24)20-6-7-22)18-15(21)9-19(4,5)10-16(18)23/h12,22H,6-11H2,1-5H3,(H,20,24)
• InChIKey: PGYGQTVKPWQQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-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-hydroxyethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: N-(2-hydroxyethyl)-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: 15.348982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7440889
• LogD (pH = 7.4): 1.744089
• Log P: 1.744089
• 摩尔折射率: 96.2501 cm^3
• 极化性: 36.655605 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: 2.49
• LOG S: -4.09
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5