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

• ChemBase编号: 559563
• 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(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC)CCn1cccn1
• InChI: InChI=1S/C23H24N4O4/c1-3-26(13-14-27-12-6-11-24-27)23(28)20-15-17(31-25-20)16-30-22-10-9-21(29-2)18-7-4-5-8-19(18)22/h4-12,15H,3,13-14,16H2,1-2H3
• InChIKey: ZFQJWIHKNIOWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-[2-(1H-pyrazol-1-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): 2.9264987
• LogD (pH = 7.4): 2.9266295
• Log P: 2.9266312
• 摩尔折射率: 127.6075 cm^3
• 极化性: 45.054573 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.9
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7