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

• ChemBase编号: 701462
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C18H22N4O3/c1-10-7-11(2)16-13(8-10)12(3)17(21-16)18(23)19-6-5-15-20-14(9-24-4)22-25-15/h7-8,21H,5-6,9H2,1-4H3,(H,19,23)
• InChIKey: UYZUFZXLWGECQX-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}-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.095246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6665802
• LogD (pH = 7.4): 2.6665802
• Log P: 2.6665802
• 摩尔折射率: 96.4536 cm^3
• 极化性: 36.42544 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: 2.89
• LOG S: -4.16
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6