N-(2,3-dihydro-1H-inden-2-yl)-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 439087
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C1(=O)Nc2c(C1CC(=O)NC1Cc3c(C1)cccc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O3/c1-25-15-6-7-16-17(20(24)22-18(16)10-15)11-19(23)21-14-8-12-4-2-3-5-13(12)9-14/h2-7,10,14,17H,8-9,11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: ZSBOXQUEOQAALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(6-methoxy-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-(6-methoxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.63029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1112154
• LogD (pH = 7.4): 2.111213
• Log P: 2.1112154
• 摩尔折射率: 95.9553 cm^3
• 极化性: 36.271446 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -4.29
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3