N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 483308
• 分子式: C23H20ClN3O3
• 平均质量: 421.8762
• 单一同位素质量: 421.1193192
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)c1cc(OCC=C)ccc1)c1ncccn1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C23H20ClN3O3/c1-2-9-29-18-6-3-5-15(11-18)23(28)27-14-19-12-16-10-17(24)13-20(21(16)30-19)22-25-7-4-8-26-22/h2-8,10-11,13,19H,1,9,12,14H2,(H,27,28)
• InChIKey: LPBAEUYTMRXCBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.564684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.201503
• LogD (pH = 7.4): 4.2015142
• Log P: 4.2015147
• 摩尔折射率: 126.0712 cm^3
• 极化性: 44.536484 Å^3
• 极化表面积: 73.34 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: 4.42
• LOG S: -6.49
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7