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

• ChemBase编号: 620260
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCc1noc(c1)C)c2)CCc1ccncc1
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1ccc2c(c1)CN(C2=O)CCc1ccncc1
• InChI: InChI=1S/C21H20N4O3/c1-14-10-18(24-28-14)12-23-20(26)16-2-3-19-17(11-16)13-25(21(19)27)9-6-15-4-7-22-8-5-15/h2-5,7-8,10-11H,6,9,12-13H2,1H3,(H,23,26)
• InChIKey: STWFDWJYBUIEGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.97218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1460017
• LogD (pH = 7.4): 1.2605592
• Log P: 1.2622955
• 摩尔折射率: 105.3523 cm^3
• 极化性: 38.68522 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.97
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6