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

• ChemBase编号: 694532
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16-21(15-25-11-10-17(13-23)14-25)24-22(26-16)18-6-5-9-20(12-18)27-19-7-3-2-4-8-19/h2-9,12,17H,10-11,13-15,23H2,1H3
• InChIKey: UEJOGNZOVFTFHS-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}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: 1-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.920077
• LogD (pH = 7.4): 0.07042214
• Log P: 2.9313912
• 摩尔折射率: 116.78 cm^3
• 极化性: 42.069267 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: 4.04
• LOG S: -4.29
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6