2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 839691
• 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)NCc1onc(c1)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1onc(c1)C
• InChI: InChI=1S/C23H23N3O3/c1-16-12-18(29-25-16)15-24-21(27)14-23(13-17-8-4-3-5-9-17)19-10-6-7-11-20(19)26(2)22(23)28/h3-12H,13-15H2,1-2H3,(H,24,27)
• InChIKey: ZZMQSOKODPDASM-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(3-methylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.557217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2949352
• LogD (pH = 7.4): 2.2949393
• Log P: 2.2949395
• 摩尔折射率: 109.9812 cm^3
• 极化性: 41.8219 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: 2.39
• LOG S: -4.08
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6