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

• ChemBase编号: 759139
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: O1C(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C22H20N2O3/c1-15-7-2-4-10-18(15)27-22-17(9-6-12-23-22)14-24-21(25)20-13-16-8-3-5-11-19(16)26-20/h2-12,20H,13-14H2,1H3,(H,24,25)
• InChIKey: LYMDGMLJQAEEEC-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-benzofuran-2-carboxamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.077038
• LogD (pH = 7.4): 4.0771017
• Log P: 4.0771027
• 摩尔折射率: 102.4308 cm^3
• 极化性: 39.63596 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.22
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5