5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase编号: 622275
• 分子式: C19H18F3N3OS
• 平均质量: 393.4259296
• 单一同位素质量: 393.11226787
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(c2nccs2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nccs1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3OS/c1-12-15(11-25-9-2-3-16(25)18-23-8-10-27-18)24-17(26-12)13-4-6-14(7-5-13)19(20,21)22/h4-8,10,16H,2-3,9,11H2,1H3
• InChIKey: MWFNCJIWRAHJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC传统名: 5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
• 别名: 5-methyl-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0613754
• LogD (pH = 7.4): 4.061269
• Log P: 4.1143723
• 摩尔折射率: 107.4472 cm^3
• 极化性: 36.7819 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.02
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4