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

• ChemBase编号: 328124
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCc1oc(cc1)C)c2)CCc1ccncc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1ccc2c(c1)CN(C2=O)CCc1ccncc1
• InChI: InChI=1S/C22H21N3O3/c1-15-2-4-19(28-15)13-24-21(26)17-3-5-20-18(12-17)14-25(22(20)27)11-8-16-6-9-23-10-7-16/h2-7,9-10,12H,8,11,13-14H2,1H3,(H,24,26)
• InChIKey: REDJUPPFVQCQOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.07
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.68

JChem

• 摩尔折射率: 106.8234 cm^3
• 极化性: 39.54891 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.033962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7602323
• LogD (pH = 7.4): 1.8747886
• Log P: 1.8765249