N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 854251
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(c2OCCc2ccc1)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C22H20N2O4/c1-26-18-9-2-3-10-19(18)28-22-16(7-5-12-23-22)14-24-21(25)17-8-4-6-15-11-13-27-20(15)17/h2-10,12H,11,13-14H2,1H3,(H,24,25)
• InChIKey: HFKMFRSWGGGAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.373597
• LogD (pH = 7.4): 3.3736527
• Log P: 3.3736537
• 摩尔折射率: 105.2791 cm^3
• 极化性: 40.099716 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6