2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)acetamide

• ChemBase编号: 818995
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1nc[nH]n1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1nc[nH]n1
• InChI: InChI=1S/C21H21N5O2/c1-26-17-10-6-5-9-16(17)21(20(26)28,11-15-7-3-2-4-8-15)12-19(27)22-13-18-23-14-24-25-18/h2-10,14H,11-13H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: OJPAVCVSDQSNJZ-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-(1H-1,2,4-triazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.775702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1061862
• LogD (pH = 7.4): 2.0889168
• Log P: 2.1064894
• 摩尔折射率: 106.4424 cm^3
• 极化性: 40.007374 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6