2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 477464
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1c2c(C(C1=O)CC(=O)NCc1[nH]c(nn1)c1ccccc1)c(ccc2C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)ccc2C)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-12-8-9-13(2)19-18(12)15(21(28)24-19)10-17(27)22-11-16-23-20(26-25-16)14-6-4-3-5-7-14/h3-9,15H,10-11H2,1-2H3,(H,22,27)(H,24,28)(H,23,25,26)
• InChIKey: ZRKWLZGRPWHITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.204101
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9262265
• LogD (pH = 7.4): 1.9204928
• Log P: 1.9264277
• 摩尔折射率: 119.4393 cm^3
• 极化性: 40.533875 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 1.73
• LOG S: -3.42
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5