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

• ChemBase编号: 787952
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C18H22N4O2/c1-10-6-7-11(2)18-17(10)14(12(3)19-18)8-16(23)22(5)9-15-20-13(4)24-21-15/h6-7,19H,8-9H2,1-5H3
• InChIKey: RRNQMVXVDWNIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.964771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7985349
• LogD (pH = 7.4): 2.7985349
• Log P: 2.7985349
• 摩尔折射率: 94.4799 cm^3
• 极化性: 35.851902 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.34
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4