2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 413553
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(Cc1nocc1)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)Cc1ccon1
• InChI: InChI=1S/C23H23N3O3/c1-25(16-18-12-13-29-24-18)21(27)15-23(14-17-8-4-3-5-9-17)19-10-6-7-11-20(19)26(2)22(23)28/h3-13H,14-16H2,1-2H3
• InChIKey: RHRIXGKTRRXEKS-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-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(isoxazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.548716
• LogD (pH = 7.4): 2.5487163
• Log P: 2.5487163
• 摩尔折射率: 109.8867 cm^3
• 极化性: 41.90119 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.93
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6