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

• ChemBase编号: 479497
• 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)CN1C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C23H27N3O2/c1-17-22(16-26-13-12-19(15-26)25(2)3)24-23(27-17)18-8-7-11-21(14-18)28-20-9-5-4-6-10-20/h4-11,14,19H,12-13,15-16H2,1-3H3/t19-/m0/s1
• InChIKey: FOJNSMZCXKQYPD-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: (3S)-N,N-dimethyl-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: 0
• LogD (pH = 5.5): 0.21868147
• LogD (pH = 7.4): 1.5625879
• Log P: 3.629471
• 摩尔折射率: 121.8657 cm^3
• 极化性: 43.91462 Å^3
• 极化表面积: 41.74 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: 0
• Log P: 4.3
• LOG S: -4.62
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6