N,N-dimethyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-sulfonamide

• ChemBase编号: 540826
• 分子式: C14H19F3N2O3S
• 平均质量: 352.3724696
• 单一同位素质量: 352.10684814
• SMILES: S(=O)(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H19F3N2O3S/c1-18(2)23(20,21)19-6-7-22-13(10-19)9-11-4-3-5-12(8-11)14(15,16)17/h3-5,8,13H,6-7,9-10H2,1-2H3
• InChIKey: GHVCWSFPKYSSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-sulfonamide
• 别名: N,N-dimethyl-2-[3-(trifluoromethyl)benzyl]-4-morpholinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6356485
• LogD (pH = 7.4): 1.6356498
• Log P: 1.6356498
• 摩尔折射率: 80.5144 cm^3
• 极化性: 31.231133 Å^3
• 极化表面积: 49.85 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2