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

• ChemBase编号: 659989
• 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)NCCn1cnnc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCn1cnnc1
• InChI: InChI=1S/C22H23N5O2/c1-26-19-10-6-5-9-18(19)22(21(26)29,13-17-7-3-2-4-8-17)14-20(28)23-11-12-27-15-24-25-16-27/h2-10,15-16H,11-14H2,1H3,(H,23,28)
• InChIKey: RGZACMMZFZBLOT-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-[2-(4H-1,2,4-triazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.373502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.100753
• LogD (pH = 7.4): 1.1010216
• Log P: 1.1010251
• 摩尔折射率: 111.6143 cm^3
• 极化性: 41.85704 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.32
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7