N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide

• ChemBase编号: 513676
• 分子式: C25H22N2O3
• 平均质量: 398.45378
• 单一同位素质量: 398.16304257
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)c1occc1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc2c(c1)ccc(n2)C)CNC(=O)c1ccco1
• InChI: InChI=1S/C25H22N2O3/c1-15-10-19-13-20(14-26-25(28)23-4-3-9-29-23)30-24(19)21(11-15)17-7-8-22-18(12-17)6-5-16(2)27-22/h3-12,20H,13-14H2,1-2H3,(H,26,28)
• InChIKey: BSJIEBXGUNYWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-2-carboxamide
• 别名: N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.173393
• LogD (pH = 7.4): 4.299309
• Log P: 4.3011856
• 摩尔折射率: 114.6462 cm^3
• 极化性: 46.221714 Å^3
• 极化表面积: 64.36 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: 4.85
• LOG S: -7.58
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4