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

• ChemBase编号: 383974
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H20N4O4/c1-25-12-4-2-5-13(8-12)26-11-18-21-17(10-27-18)19(24)20-9-16-14-6-3-7-15(14)22-23-16/h2,4-5,8,10H,3,6-7,9,11H2,1H3,(H,20,24)(H,22,23)
• InChIKey: NBCYORNGAIBMAG-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-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)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: 12.041928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7393965
• LogD (pH = 7.4): 1.739499
• Log P: 1.7395091
• 摩尔折射率: 97.927 cm^3
• 极化性: 36.72657 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: 2.03
• LOG S: -4.34
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6