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

• ChemBase编号: 828361
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1cn(c2c1cccc2)C)CC
• InChI: InChI=1S/C18H22N4O2/c1-4-8-17-19-16(20-24-17)12-22(5-2)18(23)14-11-21(3)15-10-7-6-9-13(14)15/h6-7,9-11H,4-5,8,12H2,1-3H3
• InChIKey: USNQGBSAVFTTDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2204883
• LogD (pH = 7.4): 3.2204885
• Log P: 3.2204885
• 摩尔折射率: 94.0696 cm^3
• 极化性: 35.79878 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.84
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6