1-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}azetidin-3-yl)-2-methylpiperidine

• ChemBase编号: 828805
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(nc(c(o1)C)CN1CC(N2C(C)CCCC2)C1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CC(C1)N1CCCCC1C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-26-21-11-6-5-10-19(21)22-23-20(17(3)27-22)15-24-13-18(14-24)25-12-8-7-9-16(25)2/h5-6,10-11,16,18H,4,7-9,12-15H2,1-3H3
• InChIKey: JVDZIMWWLJZSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}azetidin-3-yl)-2-methylpiperidine
• IUPAC传统名: 1-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}azetidin-3-yl)-2-methylpiperidine
• 别名: 1-(1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}azetidin-3-yl)-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61982197
• LogD (pH = 7.4): 2.3618705
• Log P: 3.535302
• 摩尔折射率: 118.5321 cm^3
• 极化性: 42.730442 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.63
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6