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

• ChemBase编号: 440706
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1)C
• InChI: InChI=1S/C17H20N4O2/c1-21(2)10-16(22)20-9-14-6-12-4-3-5-15(17(12)23-14)13-7-18-11-19-8-13/h3-5,7-8,11,14H,6,9-10H2,1-2H3,(H,20,22)
• InChIKey: ZDMAETVSDXXVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.08572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4407065
• LogD (pH = 7.4): 0.19732454
• Log P: 0.5523064
• 摩尔折射率: 88.1241 cm^3
• 极化性: 35.065205 Å^3

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.06