N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 712539
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C23H24N4O4/c1-15-16(13-27(3)24-15)12-26(2)23(28)20-11-17(31-25-20)14-30-22-10-9-21(29-4)18-7-5-6-8-19(18)22/h5-11,13H,12,14H2,1-4H3
• InChIKey: NNVNLLAZWUMOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6232402
• LogD (pH = 7.4): 2.623937
• Log P: 2.6239457
• 摩尔折射率: 127.974 cm^3
• 极化性: 44.89185 Å^3
• 极化表面积: 82.62 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: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.52
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6