N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(propan-2-yloxy)benzamide

• ChemBase编号: 356842
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C)C
• InChI: InChI=1S/C25H26N2O3/c1-16(2)29-20-11-9-18(10-12-20)25(28)27-15-21-14-19-7-4-8-22(24(19)30-21)23-17(3)6-5-13-26-23/h4-13,16,21H,14-15H2,1-3H3,(H,27,28)
• InChIKey: OKRLFVSPLMWMRO-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}-4-(propan-2-yloxy)benzamide
• IUPAC传统名: 4-isopropoxy-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-isopropoxy-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.029442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.717398
• LogD (pH = 7.4): 4.7355666
• Log P: 4.7358036
• 摩尔折射率: 116.8442 cm^3
• 极化性: 46.26119 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -6.84
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5