2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 623612
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC1(CC1)COC)Cc1ccccc1
• Canonical SMILES: COCC1(CNC(=O)CC2(Cc3ccccc3)C(=O)N(c3c2cccc3)C)CC1
• InChI: InChI=1S/C24H28N2O3/c1-26-20-11-7-6-10-19(20)24(22(26)28,14-18-8-4-3-5-9-18)15-21(27)25-16-23(12-13-23)17-29-2/h3-11H,12-17H2,1-2H3,(H,25,27)
• InChIKey: KVNGHENGFBIKQE-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-(methoxymethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.708146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6754832
• LogD (pH = 7.4): 2.6754832
• Log P: 2.6754832
• 摩尔折射率: 112.3236 cm^3
• 极化性: 43.655087 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: 2.64
• LOG S: -4.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8