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

• ChemBase编号: 780209
• 分子式: C15H18ClN3O
• 平均质量: 291.77592
• 单一同位素质量: 291.11383989
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C15H18ClN3O/c1-10-14(9-19-6-5-13(17)8-19)18-15(20-10)11-3-2-4-12(16)7-11/h2-4,7,13H,5-6,8-9,17H2,1H3
• InChIKey: PBSOCRBFIANLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-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): -1.3940631
• LogD (pH = 7.4): -0.229774
• Log P: 1.9176002
• 摩尔折射率: 90.3604 cm^3
• 极化性: 31.739838 Å^3
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.39
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3