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

• ChemBase编号: 579284
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C17H19N3O2/c1-11(2)17(21)20-9-14-6-12-4-3-5-15(16(12)22-14)13-7-18-10-19-8-13/h3-5,7-8,10-11,14H,6,9H2,1-2H3,(H,20,21)
• InChIKey: NDYRDCXDNCCAHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9043128
• LogD (pH = 7.4): 1.9043298
• Log P: 1.90433
• 摩尔折射率: 83.8965 cm^3
• 极化性: 33.539906 Å^3
• 极化表面积: 64.11 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: 1.57
• LOG S: -3.3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3