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

• ChemBase编号: 751361
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1nnc(o1)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1nnc(o1)C
• InChI: InChI=1S/C22H22N4O3/c1-15-24-25-20(29-15)14-23-19(27)13-22(12-16-8-4-3-5-9-16)17-10-6-7-11-18(17)26(2)21(22)28/h3-11H,12-14H2,1-2H3,(H,23,27)
• InChIKey: UWRGUSGKGLEXIY-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-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.694109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0566938
• LogD (pH = 7.4): 1.0566919
• Log P: 1.0566938
• 摩尔折射率: 108.7635 cm^3
• 极化性: 40.96219 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.73
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6