2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(propan-2-yloxy)ethyl]acetamide

• ChemBase编号: 735597
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCOC(C)C)Cc1ccccc1
• Canonical SMILES: CC(OCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C23H28N2O3/c1-17(2)28-14-13-24-21(26)16-23(15-18-9-5-4-6-10-18)19-11-7-8-12-20(19)25(3)22(23)27/h4-12,17H,13-16H2,1-3H3,(H,24,26)
• InChIKey: FFUOYYDYAHOPAT-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-[2-(propan-2-yloxy)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-isopropoxyethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-isopropoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.6879425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8809574
• LogD (pH = 7.4): 2.8809574
• Log P: 2.8809574
• 摩尔折射率: 109.6685 cm^3
• 极化性: 42.542538 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: 3.31
• LOG S: -4.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8