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

• ChemBase编号: 417955
• 分子式: C23H22ClN3O5
• 平均质量: 455.89088
• 单一同位素质量: 455.1247985
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C23H22ClN3O5/c1-29-19-7-15(8-20(30-2)22(19)31-3)23(28)27-11-17-5-14-4-13(6-18(24)21(14)32-17)16-9-25-12-26-10-16/h4,6-10,12,17H,5,11H2,1-3H3,(H,27,28)
• InChIKey: XAEBHIVWFNNYNN-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}-3,4,5-trimethoxybenzamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4,5-trimethoxybenzamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4,5-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.332698
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6459887
• LogD (pH = 7.4): 2.6460128
• Log P: 2.6460133
• 摩尔折射率: 119.56 cm^3
• 极化性: 46.85054 Å^3
• 极化表面积: 91.8 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: 7
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.51
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 4