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

• ChemBase编号: 781473
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1nc([nH]n1)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C22H23N5O2/c1-15-24-19(26-25-15)14-23-20(28)13-22(12-16-8-4-3-5-9-16)17-10-6-7-11-18(17)27(2)21(22)29/h3-11H,12-14H2,1-2H3,(H,23,28)(H,24,25,26)
• InChIKey: AWUJSQLIJUSRPF-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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.045234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.343898
• LogD (pH = 7.4): 2.3349075
• Log P: 2.3443558
• 摩尔折射率: 110.8831 cm^3
• 极化性: 41.768345 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: 1.72
• LOG S: -3.51
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6