N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(dimethylamino)butanamide

• ChemBase编号: 422035
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CCCN(C)C
• Canonical SMILES: CN(CCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-24(2)5-3-4-18(25)23-11-16-7-14-6-13(8-17(20)19(14)26-16)15-9-21-12-22-10-15/h6,8-10,12,16H,3-5,7,11H2,1-2H3,(H,23,25)
• InChIKey: UAFIEZJUTPARMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(dimethylamino)butanamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(dimethylamino)butanamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(dimethylamino)butanamide

理论计算性质

JChem

• Acid pKa: 14.661628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7312312
• LogD (pH = 7.4): -0.54569304
• Log P: 1.6820251
• 摩尔折射率: 102.3833 cm^3
• 极化性: 40.624817 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.27
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6