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

• ChemBase编号: 407799
• 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(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H24N4O4/c1-26(11-10-16-13-24-27(2)14-16)23(28)20-12-17(31-25-20)15-30-22-9-8-21(29-3)18-6-4-5-7-19(18)22/h4-9,12-14H,10-11,15H2,1-3H3
• InChIKey: OVVJJWBWOMJZFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7811348
• LogD (pH = 7.4): 2.7812355
• Log P: 2.781237
• 摩尔折射率: 128.1375 cm^3
• 极化性: 44.97313 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.9
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7