N-ethyl-3-(1H-indol-3-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

• ChemBase编号: 450429
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(noc1C)CN(C(=O)CCc1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCN(C(=O)CCc1c[nH]c2c1cccc2)Cc1noc(n1)C
• InChI: InChI=1S/C17H20N4O2/c1-3-21(11-16-19-12(2)23-20-16)17(22)9-8-13-10-18-15-7-5-4-6-14(13)15/h4-7,10,18H,3,8-9,11H2,1-2H3
• InChIKey: HWDSKRPRPLEEMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4124196
• LogD (pH = 7.4): 2.4124196
• Log P: 2.4124196
• 摩尔折射率: 88.5974 cm^3
• 极化性: 34.24594 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.2
• LOG S: -2.5
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6