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

• ChemBase编号: 354366
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1nocc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1ccon1
• InChI: InChI=1S/C22H21N3O3/c1-25-19-10-6-5-9-18(19)22(21(25)27,13-16-7-3-2-4-8-16)14-20(26)23-15-17-11-12-28-24-17/h2-12H,13-15H2,1H3,(H,23,26)
• InChIKey: MZYHOGCXNJZKJT-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-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-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)acetamide

理论计算性质

JChem

• Acid pKa: 13.799499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.32504
• LogD (pH = 7.4): 2.32504
• Log P: 2.3250403
• 摩尔折射率: 104.99 cm^3
• 极化性: 40.061417 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.93
• LOG S: -3.58
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6