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

• ChemBase编号: 865244
• 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(cc2)C)C(=O)NC(c1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C18H22N4O3/c1-10-5-6-14-13(9-10)11(2)16(20-14)17(23)19-12(3)18-21-15(22-25-18)7-8-24-4/h5-6,9,12,20H,7-8H2,1-4H3,(H,19,23)
• InChIKey: JRXVJWIZKULCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.769605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6912692
• LogD (pH = 7.4): 2.691269
• Log P: 2.6912692
• 摩尔折射率: 95.9063 cm^3
• 极化性: 36.424854 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: 2.78
• LOG S: -4.06
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6