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

• ChemBase编号: 525121
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C22H23N3O5/c1-23-21(26)15-7-8-25(11-15)22(27)19-12-30-20(24-19)13-29-18-6-4-14-3-5-17(28-2)9-16(14)10-18/h3-6,9-10,12,15H,7-8,11,13H2,1-2H3,(H,23,26)
• InChIKey: ICTPQQOVRGQYRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.642281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2719367
• LogD (pH = 7.4): 1.2719367
• Log P: 1.2719367
• 摩尔折射率: 108.9292 cm^3
• 极化性: 42.81871 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.17
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6