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

• ChemBase编号: 620567
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C18H22N4O3/c1-10-5-6-11(2)16-15(10)12(3)17(21-16)18(23)19-9-13-20-14(25-22-13)7-8-24-4/h5-6,21H,7-9H2,1-4H3,(H,19,23)
• InChIKey: PULKWOSDWFEBQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 5

JChem

• 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: 36.349632 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
• Acid pKa: 14.226206
• 质子受体: 4
• 质子供体: 2