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

• ChemBase编号: 795569
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H22N4O2/c1-3-13-14-9-4-5-10-15(14)20-17(13)19(24)23(2)11-16-21-18(25-22-16)12-7-6-8-12/h4-5,9-10,12,20H,3,6-8,11H2,1-2H3
• InChIKey: NRZHYIAUVAWBHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4970183
• LogD (pH = 7.4): 3.4970179
• Log P: 3.4970183
• 摩尔折射率: 96.7163 cm^3
• 极化性: 36.915054 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.1
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5