N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 553058
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H22N4O4/c1-12-6-7-17(18(8-12)26-2)27-11-19-22-16(10-28-19)20(25)21-9-15-13-4-3-5-14(13)23-24-15/h6-8,10H,3-5,9,11H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: FCYMTDXJVXLJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.041924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2528179
• LogD (pH = 7.4): 2.2529204
• Log P: 2.2529304
• 摩尔折射率: 102.9682 cm^3
• 极化性: 38.484676 Å^3
• 极化表面积: 102.27 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: 2
• Log P: 2.18
• LOG S: -4.96
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6