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

• ChemBase编号: 362972
• 分子式: C26H28F3N3O5S
• 平均质量: 551.5778296
• 单一同位素质量: 551.17017667
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N(Cc1ncccc1)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: FC(Oc1ccccc1S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)(F)F
• InChI: InChI=1S/C26H28F3N3O5S/c27-26(28,29)37-24-9-1-2-10-25(24)38(33,34)32(20-22-7-3-4-11-30-22)19-21-6-5-8-23(18-21)36-17-14-31-12-15-35-16-13-31/h1-11,18H,12-17,19-20H2
• InChIKey: MRZMEYGWROHDGX-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)-2-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethoxy)benzenesulfonamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-2-(trifluoromethoxy)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2128165
• LogD (pH = 7.4): 4.3407593
• Log P: 4.4129586
• 摩尔折射率: 131.1825 cm^3
• 极化性: 52.57652 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.02
• LOG S: -2.68
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 10