N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide

• ChemBase编号: 776353
• 分子式: C17H13F2N3O3S
• 平均质量: 377.3652264
• 单一同位素质量: 377.06456873
• SMILES: S(=O)(=O)(c1cnccc1)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C17H13F2N3O3S/c18-13-5-6-16(15(19)9-13)25-17-12(3-1-8-21-17)10-22-26(23,24)14-4-2-7-20-11-14/h1-9,11,22H,10H2
• InChIKey: SEDBBDWSCONDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridine-3-sulfonamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-3-pyridinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.452212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.472117
• LogD (pH = 7.4): 2.4688334
• Log P: 2.4722295
• 摩尔折射率: 90.3985 cm^3
• 极化性: 35.034748 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.29
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5