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

• ChemBase编号: 468148
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCc1nc(on1)C)c2)CCCn1cncc1
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1ccc2c(c1)CN(C2=O)CCCn1cncc1
• InChI: InChI=1S/C19H20N6O3/c1-13-22-17(23-28-13)10-21-18(26)14-3-4-16-15(9-14)11-25(19(16)27)7-2-6-24-8-5-20-12-24/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,21,26)
• InChIKey: WNONLMLCOBIMNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5154396
• LogD (pH = 7.4): 0.05908132
• Log P: 0.13513727
• 摩尔折射率: 103.4455 cm^3
• 极化性: 37.43225 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.47
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 7