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

• ChemBase编号: 755301
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1noc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-6-22(9-14-19-13(5)24-21-14)18(23)17-12(4)15-10(2)7-8-11(3)16(15)20-17/h7-8,20H,6,9H2,1-5H3
• InChIKey: KHJOJZIMLWUVET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.189834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2907407
• LogD (pH = 7.4): 3.2907407
• Log P: 3.2907407
• 摩尔折射率: 94.9461 cm^3
• 极化性: 35.64765 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.93
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4