2-(2-methyl-1H-indol-3-yl)-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 321415
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(noc1CNC(=O)Cc1c([nH]c2c1cccc2)C)c1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H17N5O2/c1-12-15(14-6-2-3-7-16(14)22-12)9-17(25)21-11-18-23-19(24-26-18)13-5-4-8-20-10-13/h2-8,10,22H,9,11H2,1H3,(H,21,25)
• InChIKey: VTSSHGGXTCODFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.763497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1671307
• LogD (pH = 7.4): 2.1728318
• Log P: 2.1729069
• 摩尔折射率: 108.1306 cm^3
• 极化性: 38.108204 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.57
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5