3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methoxy-2-methylpropyl)propanamide

• ChemBase编号: 348420
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCC(OC)(C)C)Cc1ccccc1
• Canonical SMILES: COC(CNC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)(C)C
• InChI: InChI=1S/C24H30N2O3/c1-23(2,29-4)17-25-21(27)14-15-24(16-18-10-6-5-7-11-18)19-12-8-9-13-20(19)26(3)22(24)28/h5-13H,14-17H2,1-4H3,(H,25,27)
• InChIKey: IUCOEPHSSHOAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methoxy-2-methylpropyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-methoxy-2-methylpropyl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methoxy-2-methylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.724339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2492945
• LogD (pH = 7.4): 3.2492948
• Log P: 3.2492948
• 摩尔折射率: 114.1591 cm^3
• 极化性: 44.385273 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8