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

• ChemBase编号: 483395
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(noc1CCC(=O)NCc1cc2c(c([nH]c2cc1)C)C)c1cnccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)C)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c1-13-14(2)24-18-6-5-15(10-17(13)18)11-23-19(27)7-8-20-25-21(26-28-20)16-4-3-9-22-12-16/h3-6,9-10,12,24H,7-8,11H2,1-2H3,(H,23,27)
• InChIKey: OOUWJEPRLCWMMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8577077
• LogD (pH = 7.4): 2.8634207
• Log P: 2.8634942
• 摩尔折射率: 117.8712 cm^3
• 极化性: 41.7148 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6