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

• ChemBase编号: 313434
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1oc(cc1)C)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C21H22N4O3/c1-14-6-7-16(28-14)10-22-20(26)17-4-3-5-18-19(17)12-25(21(18)27)9-8-15-11-24(2)13-23-15/h3-7,11,13H,8-10,12H2,1-2H3,(H,22,26)
• InChIKey: JOYPCWXRROVFCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.024724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5075267
• LogD (pH = 7.4): 1.1916075
• Log P: 1.2292268
• 摩尔折射率: 106.254 cm^3
• 极化性: 39.044003 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.46
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6