(5S)-5-{[benzyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 697046
• 分子式: C24H24F3N3O2
• 平均质量: 443.4614696
• 单一同位素质量: 443.18206168
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C24H24F3N3O2/c1-16-21(29-23(32-16)18-8-5-9-19(12-18)24(25,26)27)15-30(13-17-6-3-2-4-7-17)14-20-10-11-22(31)28-20/h2-9,12,20H,10-11,13-15H2,1H3,(H,28,31)/t20-/m0/s1
• InChIKey: XHQSAEPCKJDXJH-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[benzyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[benzyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-{[benzyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.092107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.448264
• LogD (pH = 7.4): 3.889999
• Log P: 4.073292
• 摩尔折射率: 125.5846 cm^3
• 极化性: 43.809223 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.54
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7