(3S)-1-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 352893
• 分子式: C19H15F3N2O3
• 平均质量: 376.3292096
• 单一同位素质量: 376.10347701
• SMILES: n1c(oc2c1cc(C(=O)N1C[C@H](CC1)O)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O3/c20-19(21,22)13-4-1-11(2-5-13)17-23-15-9-12(3-6-16(15)27-17)18(26)24-8-7-14(25)10-24/h1-6,9,14,25H,7-8,10H2/t14-/m0/s1
• InChIKey: IGFJCMYYLQLANR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbonyl}pyrrolidin-3-ol
• 别名: (3S)-1-({2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl}carbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.82688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7785761
• LogD (pH = 7.4): 2.7785764
• Log P: 2.7785764
• 摩尔折射率: 101.5291 cm^3
• 极化性: 35.230618 Å^3
• 极化表面积: 66.57 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: 2.74
• LOG S: -5.57
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2