2,6-difluoro-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 475144
• 分子式: C25H27F2N3O4S
• 平均质量: 503.5613864
• 单一同位素质量: 503.1690338
• SMILES: S(=O)(=O)(c1c(F)cccc1F)N(Cc1ncccc1)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)F
• InChI: InChI=1S/C25H27F2N3O4S/c26-23-8-4-9-24(27)25(23)35(31,32)30(19-21-6-1-2-10-28-21)18-20-5-3-7-22(17-20)34-16-13-29-11-14-33-15-12-29/h1-10,17H,11-16,18-19H2
• InChIKey: CKOHLCNFKPIACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 2,6-difluoro-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 2,6-difluoro-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0671086
• LogD (pH = 7.4): 3.1950517
• Log P: 3.267251
• 摩尔折射率: 128.545 cm^3
• 极化性: 50.17342 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.08
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9