N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 333149
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1nnc(o1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1nnc(o1)C
• InChI: InChI=1S/C17H20N4O2/c1-9-5-10(2)17-14(6-9)13(11(3)19-17)7-15(22)18-8-16-21-20-12(4)23-16/h5-6,19H,7-8H2,1-4H3,(H,18,22)
• InChIKey: KKDAIYNGLFVSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.2550364
• Log P: 1.2550377
• 摩尔折射率: 89.709 cm^3
• 极化性: 34.010532 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.869038
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2550377

Provided by Chembridge

• Log P: 1.63
• LOG S: -2.87
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2