3-fluoro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 407310
• 分子式: C24H25FN2O5S
• 平均质量: 472.5291032
• 单一同位素质量: 472.14682113
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)c1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(S(=O)(=O)c1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C24H25FN2O5S/c1-30-24-12-18(7-8-23(24)32-21-9-11-31-17-21)15-27(16-19-4-3-10-26-14-19)33(28,29)22-6-2-5-20(25)13-22/h2-8,10,12-14,21H,9,11,15-17H2,1H3
• InChIKey: ASKVTBOTQHOFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzenesulfonamide
• 别名: 3-fluoro-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9151363
• LogD (pH = 7.4): 2.985493
• Log P: 2.9864883
• 摩尔折射率: 121.8305 cm^3
• 极化性: 47.797913 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.44
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 7