2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide

• ChemBase编号: 750308
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(CN(C)C)(C)C)Cc1ccccc1
• Canonical SMILES: CN(CC(NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)(C)C)C
• InChI: InChI=1S/C24H31N3O2/c1-23(2,17-26(3)4)25-21(28)16-24(15-18-11-7-6-8-12-18)19-13-9-10-14-20(19)27(5)22(24)29/h6-14H,15-17H2,1-5H3,(H,25,28)
• InChIKey: NXYVMRHTYOVMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[1-(dimethylamino)-2-methylpropan-2-yl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(dimethylamino)-1,1-dimethylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.644769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3117579
• LogD (pH = 7.4): 1.2983649
• Log P: 2.870346
• 摩尔折射率: 116.5337 cm^3
• 极化性: 45.229267 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7