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

• ChemBase编号: 410720
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(noc1CN(C(=O)CC1NC(=O)c2c1cccc2)C)c1cnccc1
• Canonical SMILES: CN(C(=O)CC1NC(=O)c2c1cccc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H17N5O3/c1-24(11-16-22-18(23-27-16)12-5-4-8-20-10-12)17(25)9-15-13-6-2-3-7-14(13)19(26)21-15/h2-8,10,15H,9,11H2,1H3,(H,21,26)
• InChIKey: YTTPSDBFWITJMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.242664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0274382
• LogD (pH = 7.4): 1.0331408
• Log P: 1.0332141
• 摩尔折射率: 108.4674 cm^3
• 极化性: 36.963085 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.28
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5