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

• ChemBase编号: 508402
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C20H22N2O3/c1-13-4-3-8-21-18(13)17-6-2-5-14-10-16(25-19(14)17)11-22-20(23)15-7-9-24-12-15/h2-6,8,15-16H,7,9-12H2,1H3,(H,22,23)
• InChIKey: QUEYEVMQTGTAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.404166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3798568
• LogD (pH = 7.4): 2.3980253
• Log P: 2.3982623
• 摩尔折射率: 94.5388 cm^3
• 极化性: 37.996086 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.15
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4