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

• ChemBase编号: 451953
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C21H27N3O4/c1-15-5-3-4-10-24(15)16-11-23(12-16)21(25)19-13-28-20(22-19)14-27-18-8-6-17(26-2)7-9-18/h6-9,13,15-16H,3-5,10-12,14H2,1-2H3
• InChIKey: GBZDWXMCNGLVNX-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}-2-methylpiperidine
• IUPAC传统名: 1-{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-[1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)azetidin-3-yl]-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2739406
• LogD (pH = 7.4): 1.9069626
• Log P: 2.2551048
• 摩尔折射率: 104.4143 cm^3
• 极化性: 40.44301 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: 0.94
• LOG S: -2.81
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6