5-cyclopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 854204
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C20H24N2O3/c1-24-16-8-6-15(7-9-16)20(10-2-3-11-20)12-21-19(23)17-18(14-4-5-14)25-13-22-17/h6-9,13-14H,2-5,10-12H2,1H3,(H,21,23)
• InChIKey: ANKQKUKHPFPJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.151367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0224826
• LogD (pH = 7.4): 3.0224826
• Log P: 3.0224826
• 摩尔折射率: 94.8139 cm^3
• 极化性: 36.307404 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.51
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6