2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 676781
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1cc(no1)C(C)C)ccc(c2)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1ccc(c2)C)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C18H21N3O3/c1-10(2)15-7-12(24-21-15)9-19-17(22)8-14-13-5-4-11(3)6-16(13)20-18(14)23/h4-7,10,14H,8-9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: QCTOJXWJYGOGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-(6-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-[(3-isopropyl-5-isoxazolyl)methyl]-2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.734632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0534277
• LogD (pH = 7.4): 2.0534282
• Log P: 2.05343
• 摩尔折射率: 91.9109 cm^3
• 极化性: 34.015945 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -4.46
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4