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

• ChemBase编号: 537728
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-8-16(23-22-13)11-21-20(25)19-10-18(27-24-19)12-26-17-7-6-14-4-2-3-5-15(14)9-17/h6-10H,2-5,11-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: FBNLXYWAIDXPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.016858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0465403
• LogD (pH = 7.4): 3.046694
• Log P: 3.0467055
• 摩尔折射率: 102.4661 cm^3
• 极化性: 37.77934 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.1
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6