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

• ChemBase编号: 864415
• 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)NCCn1nccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCCn1cccn1
• InChI: InChI=1S/C20H22N4O3/c25-20(21-9-11-24-10-3-8-22-24)19-13-18(27-23-19)14-26-17-7-6-15-4-1-2-5-16(15)12-17/h3,6-8,10,12-13H,1-2,4-5,9,11,14H2,(H,21,25)
• InChIKey: MJBSHHHZAMWMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.160825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9664633
• LogD (pH = 7.4): 2.9665878
• Log P: 2.9665961
• 摩尔折射率: 112.531 cm^3
• 极化性: 37.858288 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.67
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7