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

• ChemBase编号: 757982
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-20(14-24-11-10-17(22)13-24)23-21(25-15)16-6-5-9-19(12-16)26-18-7-3-2-4-8-18/h2-9,12,17H,10-11,13-14,22H2,1H3
• InChIKey: VBDRXWJOFXZGOR-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-amine
• IUPAC传统名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5008736
• LogD (pH = 7.4): 0.6663174
• Log P: 2.8138428
• 摩尔折射率: 111.7964 cm^3
• 极化性: 40.22406 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.04
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5