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

• ChemBase编号: 623018
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)CN)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: NCC1CCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C19H27N3O2/c1-12-13(2)18(23-4)6-5-16(12)19-21-17(14(3)24-19)11-22-8-7-15(9-20)10-22/h5-6,15H,7-11,20H2,1-4H3
• InChIKey: UKFJCXAIEDHKOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5807657
• LogD (pH = 7.4): -0.575308
• Log P: 2.3002756
• 摩尔折射率: 107.0848 cm^3
• 极化性: 37.76825 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: 2.89
• LOG S: -3.06
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5