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

• ChemBase编号: 419000
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC(c1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O3/c1-13-12-15-6-4-5-7-16(15)23(13)10-8-18(24)20-14(2)19-21-17(22-26-19)9-11-25-3/h4-7,12,14H,8-11H2,1-3H3,(H,20,24)
• InChIKey: FIAAEWBBZXPDCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.640216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3535142
• LogD (pH = 7.4): 2.3535118
• Log P: 2.3535142
• 摩尔折射率: 99.5206 cm^3
• 极化性: 38.545345 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.92
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8