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

• ChemBase编号: 501162
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: c12c(n(c(c1CC(=O)NCc1cc(OC)ccc1)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C
• InChI: InChI=1S/C24H32N2O3/c1-15(2)26-16(3)19(23-20(26)12-24(4,5)13-21(23)27)11-22(28)25-14-17-8-7-9-18(10-17)29-6/h7-10,15H,11-14H2,1-6H3,(H,25,28)
• InChIKey: GCMCEWPWMCBMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2-[2,6,6-trimethyl-4-oxo-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide
• 别名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(3-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.505317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5300727
• LogD (pH = 7.4): 3.5300727
• Log P: 3.5300727
• 摩尔折射率: 116.4568 cm^3
• 极化性: 44.456146 Å^3
• 极化表面积: 60.33 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: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.53
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6