N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 436184
• 分子式: C26H28F3N3O4S
• 平均质量: 535.5784296
• 单一同位素质量: 535.17526205
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(OCCN2CCOCC2)ccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)(F)F
• InChI: InChI=1S/C26H28F3N3O4S/c27-26(28,29)22-6-4-9-25(18-22)37(33,34)32(20-23-7-1-2-10-30-23)19-21-5-3-8-24(17-21)36-16-13-31-11-14-35-15-12-31/h1-10,17-18H,11-16,19-20H2
• InChIKey: GDGYUXMWKWUZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-3-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6595533
• LogD (pH = 7.4): 3.787496
• Log P: 3.8596957
• 摩尔折射率: 134.0859 cm^3
• 极化性: 51.82885 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.72
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9