N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide

• ChemBase编号: 736826
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C1COCC1)C
• Canonical SMILES: O=C(C1COCC1)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C20H22N2O3/c1-13-8-15-10-16(11-22-20(23)14-5-7-24-12-14)25-19(15)17(9-13)18-4-2-3-6-21-18/h2-4,6,8-9,14,16H,5,7,10-12H2,1H3,(H,22,23)
• InChIKey: NPHLGXSFKQOXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.400972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3922062
• LogD (pH = 7.4): 2.3981853
• Log P: 2.3982623
• 摩尔折射率: 94.5388 cm^3
• 极化性: 37.99566 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: 2.6
• LOG S: -4.03
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4