1-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 502827
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C20H25N3O4/c1-25-16-5-7-17(8-6-16)26-14-19-21-18(13-27-19)20(24)23-11-15(12-23)22-9-3-2-4-10-22/h5-8,13,15H,2-4,9-12,14H2,1H3
• InChIKey: JAMPLPOFOGXEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}piperidine
• 别名: 1-[1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)azetidin-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11875125
• LogD (pH = 7.4): 1.6188631
• Log P: 1.8385298
• 摩尔折射率: 99.9955 cm^3
• 极化性: 38.607616 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6