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

• ChemBase编号: 852950
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCc1oc(cc1)C)c2)CCCn1cncc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1ccc2c(c1)CN(C2=O)CCCn1cncc1
• InChI: InChI=1S/C21H22N4O3/c1-15-3-5-18(28-15)12-23-20(26)16-4-6-19-17(11-16)13-25(21(19)27)9-2-8-24-10-7-22-14-24/h3-7,10-11,14H,2,8-9,12-13H2,1H3,(H,23,26)
• InChIKey: IOVLMAKXWNSWMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.034211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5151135
• LogD (pH = 7.4): 0.97928435
• Log P: 1.0479497
• 摩尔折射率: 106.4186 cm^3
• 极化性: 39.123592 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.86
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 7