N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 678402
• 分子式: C21H17FN2O4
• 平均质量: 380.3690832
• 单一同位素质量: 380.11723525
• SMILES: c1(c(CNC(=O)c2cc3c(OCCO3)cc2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C21H17FN2O4/c22-16-5-1-2-6-17(16)28-21-15(4-3-9-23-21)13-24-20(25)14-7-8-18-19(12-14)27-11-10-26-18/h1-9,12H,10-11,13H2,(H,24,25)
• InChIKey: SGBUKKQWIGVYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3048873
• LogD (pH = 7.4): 3.3049414
• Log P: 3.3049421
• 摩尔折射率: 100.2169 cm^3
• 极化性: 38.032066 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.35
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5