3-phenoxy-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 326301
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(ccc2)c1cccnc1)CCOc1ccccc1
• InChI: InChI=1S/C23H22N2O3/c26-22(11-13-27-19-8-2-1-3-9-19)25-16-20-14-17-6-4-10-21(23(17)28-20)18-7-5-12-24-15-18/h1-10,12,15,20H,11,13-14,16H2,(H,25,26)
• InChIKey: NTBVGHMIASAWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-phenoxy-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-phenoxy-N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.37
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.076766
• LogD (pH = 7.4): 3.1199753
• Log P: 3.120562
• 摩尔折射率: 106.5354 cm^3
• 极化性: 42.873802 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.36346
• 质子受体: 4