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

• ChemBase编号: 750981
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C19H23N3O2/c1-19(2,3)8-17(23)22-11-15-7-13-5-4-6-16(18(13)24-15)14-9-20-12-21-10-14/h4-6,9-10,12,15H,7-8,11H2,1-3H3,(H,22,23)
• InChIKey: XBDMYKKVULEQGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3929615
• LogD (pH = 7.4): 2.3929784
• Log P: 2.3929787
• 摩尔折射率: 92.9467 cm^3
• 极化性: 37.228313 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.74
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5