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

• ChemBase编号: 463470
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C18H22N4O3/c1-10-5-11(2)18-14(6-10)13(12(3)20-18)7-16(23)19-8-15-21-17(9-24-4)25-22-15/h5-6,20H,7-9H2,1-4H3,(H,19,23)
• InChIKey: UMVXOOYKCBIXHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.965306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3333783
• LogD (pH = 7.4): 2.3333771
• Log P: 2.3333783
• 摩尔折射率: 96.0366 cm^3
• 极化性: 36.62646 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 1.47
• LOG S: -2.95
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6