(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine

• ChemBase编号: 789219
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-17-22(16-26-12-6-7-18(14-24)15-26)25-23(27-17)19-8-5-11-21(13-19)28-20-9-3-2-4-10-20/h2-5,8-11,13,18H,6-7,12,14-16,24H2,1H3
• InChIKey: XXZUAEFGMGQDCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3756976
• LogD (pH = 7.4): 0.5594642
• Log P: 3.3759599
• 摩尔折射率: 121.381 cm^3
• 极化性: 43.91462 Å^3
• 极化表面积: 64.52 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: 1
• Log P: 4.44
• LOG S: -4.74
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6