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

• ChemBase编号: 508915
• 分子式: C25H28FN3O4S
• 平均质量: 485.5709232
• 单一同位素质量: 485.17845561
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(OCCN2CCOCC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C25H28FN3O4S/c26-22-7-9-25(10-8-22)34(30,31)29(20-23-5-1-2-11-27-23)19-21-4-3-6-24(18-21)33-17-14-28-12-15-32-16-13-28/h1-11,18H,12-17,19-20H2
• InChIKey: MYRFLHMIFVLUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 4-fluoro-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): 1.9244068
• LogD (pH = 7.4): 3.0523496
• Log P: 3.1245492
• 摩尔折射率: 128.3286 cm^3
• 极化性: 50.45835 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.36
• LOG S: -2.48
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9