N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 702515
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1nc(on1)C)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C19H20N6O3/c1-12-22-17(23-28-12)8-20-18(26)14-4-3-5-15-16(14)10-25(19(15)27)7-6-13-9-24(2)11-21-13/h3-5,9,11H,6-8,10H2,1-2H3,(H,20,26)
• InChIKey: ZQUNTPKDHGDHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-3H-isoindole-4-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxoisoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.84425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4474258
• LogD (pH = 7.4): 0.30411562
• Log P: 0.34308606
• 摩尔折射率: 103.2809 cm^3
• 极化性: 37.354404 Å^3
• 极化表面积: 106.15 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: 6
• 质子供体: 1
• Log P: -1.42
• LOG S: -2.07
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6