3-methoxy-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 705739
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CCOC
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C17H19N3O3/c1-22-6-5-16(21)20-10-14-7-12-3-2-4-15(17(12)23-14)13-8-18-11-19-9-13/h2-4,8-9,11,14H,5-7,10H2,1H3,(H,20,21)
• InChIKey: WGXCZXZAQQBHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-methoxy-N-{[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-methoxy-N-{[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.190387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72368205
• LogD (pH = 7.4): 0.7236989
• Log P: 0.7236991
• 摩尔折射率: 85.8479 cm^3
• 极化性: 34.226448 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.01
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5