N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 590956
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H26N4O3/c31-26(27-13-12-19-16-28-30(17-19)22-8-2-1-3-9-22)25-15-24(33-29-25)18-32-23-11-10-20-6-4-5-7-21(20)14-23/h1-3,8-11,14-17H,4-7,12-13,18H2,(H,27,31)
• InChIKey: UHYOFFPVGHIXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.835928
• LogD (pH = 7.4): 4.835961
• Log P: 4.835968
• 摩尔折射率: 127.2679 cm^3
• 极化性: 48.09404 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 4.83
• LOG S: -8.0
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8