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

• ChemBase编号: 515897
• 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)C1OCCC1)C
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C20H22N2O3/c1-13-9-14-11-15(12-22-20(23)18-6-4-8-24-18)25-19(14)16(10-13)17-5-2-3-7-21-17/h2-3,5,7,9-10,15,18H,4,6,8,11-12H2,1H3,(H,22,23)
• InChIKey: FUGCTOBPRKNGBN-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-2-carboxamide
• IUPAC传统名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.09009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7034938
• LogD (pH = 7.4): 2.709473
• Log P: 2.7095497
• 摩尔折射率: 94.2828 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: 3.0
• LOG S: -3.86
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4