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

• ChemBase编号: 443753
• 分子式: C27H26FN3O3S
• 平均质量: 491.5770432
• 单一同位素质量: 491.16789093
• SMILES: S(=O)(=O)(c1c(F)cccc1)N(Cc1cc(OCCCc2ccncc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccccc1S(=O)(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCCc1ccncc1
• InChI: InChI=1S/C27H26FN3O3S/c28-26-8-1-2-9-27(26)35(32,33)31(20-23-12-16-30-17-13-23)21-24-5-3-7-25(19-24)34-18-4-6-22-10-14-29-15-11-22/h1-3,5,7-17,19H,4,6,18,20-21H2
• InChIKey: QXQSLONSWZOPTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.027672
• LogD (pH = 7.4): 4.4736843
• Log P: 4.4829636
• 摩尔折射率: 133.5689 cm^3
• 极化性: 52.040432 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.64
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 10