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

• ChemBase编号: 684469
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H22N4O4/c1-12-6-7-18(19(8-12)26-2)27-11-13-9-16(24-28-13)20(25)21-10-17-14-4-3-5-15(14)22-23-17/h6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: VYRAKLPFYLRBQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.009197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5223067
• LogD (pH = 7.4): 2.5224082
• Log P: 2.5224192
• 摩尔折射率: 104.2513 cm^3
• 极化性: 38.488857 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: 1.88
• LOG S: -3.59
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7