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

• ChemBase编号: 375050
• 分子式: C22H20ClN3O4
• 平均质量: 425.8649
• 单一同位素质量: 425.11423382
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)COc1ccc(cc1)OC)c1ncccn1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C22H20ClN3O4/c1-28-16-3-5-17(6-4-16)29-13-20(27)26-12-18-10-14-9-15(23)11-19(21(14)30-18)22-24-7-2-8-25-22/h2-9,11,18H,10,12-13H2,1H3,(H,26,27)
• InChIKey: OYHKARBJKCJOBK-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}-2-(4-methoxyphenoxy)acetamide
• IUPAC传统名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-methoxyphenoxy)acetamide
• 别名: N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.17036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.229165
• LogD (pH = 7.4): 3.229176
• Log P: 3.229177
• 摩尔折射率: 122.2001 cm^3
• 极化性: 43.84901 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.79
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6