N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 751108
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C24H27N3O4/c1-17-5-8-20(14-25-17)30-15-21-13-22(27-31-21)23(28)26-16-24(11-3-4-12-24)18-6-9-19(29-2)10-7-18/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,26,28)
• InChIKey: ZGEBWUHJECBTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.169845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0135944
• LogD (pH = 7.4): 3.2188632
• Log P: 3.2223067
• 摩尔折射率: 116.5913 cm^3
• 极化性: 44.574017 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.04
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7