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

• ChemBase编号: 471911
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C19H24N4O3/c1-11-7-12(2)19-15(8-11)14(13(3)21-19)9-17(24)20-6-5-18-22-16(10-25-4)23-26-18/h7-8,21H,5-6,9-10H2,1-4H3,(H,20,24)
• InChIKey: URXOJVCFIKQFNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.297438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5241587
• LogD (pH = 7.4): 2.5241587
• Log P: 2.5241587
• 摩尔折射率: 100.736 cm^3
• 极化性: 38.466537 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.12
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7