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

• ChemBase编号: 545537
• 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)N)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C22H23N3O5/c1-28-17-6-4-14-5-7-18(10-16(14)9-17)29-13-20-24-19(12-30-20)22(27)25-8-2-3-15(11-25)21(23)26/h4-7,9-10,12,15H,2-3,8,11,13H2,1H3,(H2,23,26)
• InChIKey: KNRMIPRTPINOAM-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)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperidine-3-carboxamide
• 别名: 1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.089653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4928292
• LogD (pH = 7.4): 1.4928292
• Log P: 1.4928292
• 摩尔折射率: 108.6335 cm^3
• 极化性: 42.81871 Å^3
• 极化表面积: 107.89 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.38
• 极化表面积: 107.89 Å^2