2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(3-methylpyridin-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 779922
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NCc1c(cncc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C23H21N3O4/c1-15-11-24-8-7-17(15)12-25-23(27)21-13-30-22(26-21)14-29-20-6-4-16-3-5-19(28-2)9-18(16)10-20/h3-11,13H,12,14H2,1-2H3,(H,25,27)
• InChIKey: QVEPLKNENWEKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(3-methylpyridin-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(3-methylpyridin-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-[(3-methyl-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.167075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.591563
• LogD (pH = 7.4): 2.8619328
• Log P: 2.8672998
• 摩尔折射率: 111.1836 cm^3
• 极化性: 43.56938 Å^3
• 极化表面积: 86.48 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: 3.46
• LOG S: -4.93
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6