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

• ChemBase编号: 692567
• 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)NCc1c(n3ncnc3)cccc1)c(ccc2C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)ccc2C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C21H21N5O2/c1-13-7-8-14(2)20-19(13)16(21(28)25-20)9-18(27)23-10-15-5-3-4-6-17(15)26-12-22-11-24-26/h3-8,11-12,16H,9-10H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: GKSAHGVVZIQHEF-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-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.901678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3066144
• LogD (pH = 7.4): 2.306709
• Log P: 2.3067117
• 摩尔折射率: 109.3755 cm^3
• 极化性: 40.522324 Å^3
• 极化表面积: 88.91 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: 2.38
• LOG S: -3.97
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5