N-(1-carbamoylcyclopentyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 450287
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C22H23N3O5/c1-28-16-6-4-14-5-7-17(11-15(14)10-16)29-13-19-24-18(12-30-19)20(26)25-22(21(23)27)8-2-3-9-22/h4-7,10-12H,2-3,8-9,13H2,1H3,(H2,23,27)(H,25,26)
• InChIKey: WAINESMLUODVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.407814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1009674
• LogD (pH = 7.4): 2.1009636
• Log P: 2.1009674
• 摩尔折射率: 108.0465 cm^3
• 极化性: 42.818775 Å^3
• 极化表面积: 116.68 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: 0.87
• LOG S: -2.93
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7