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

• ChemBase编号: 591280
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C22H20N2O4/c1-15-7-2-3-9-17(15)28-22-16(8-6-12-23-22)13-24-21(25)20-14-26-18-10-4-5-11-19(18)27-20/h2-12,20H,13-14H2,1H3,(H,24,25)
• InChIKey: JATKFZSNMQPXJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.707953
• LogD (pH = 7.4): 3.708015
• Log P: 3.708018
• 摩尔折射率: 103.6154 cm^3
• 极化性: 40.317295 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
• Acid pKa: 12.642965

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.25
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5