4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 429214
• 分子式: C16H17F3N2O3S
• 平均质量: 374.3779896
• 单一同位素质量: 374.09119807
• SMILES: S1(=O)(=O)CCN(Cc2nc(oc2C)c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCS(=O)(=O)CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O3S/c1-11-14(10-21-5-7-25(22,23)8-6-21)20-15(24-11)12-3-2-4-13(9-12)16(17,18)19/h2-4,9H,5-8,10H2,1H3
• InChIKey: FANDBQSBTZJZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7003068
• LogD (pH = 7.4): 1.7005397
• Log P: 1.7005427
• 摩尔折射率: 96.6147 cm^3
• 极化性: 33.68344 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.77
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3