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

• ChemBase编号: 328838
• 分子式: C22H20ClN3O3
• 平均质量: 409.8655
• 单一同位素质量: 409.1193192
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)COc1ccc(cc1)C
• Canonical SMILES: O=C(COc1ccc(cc1)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C22H20ClN3O3/c1-14-2-4-18(5-3-14)28-12-21(27)26-11-19-7-16-6-15(8-20(23)22(16)29-19)17-9-24-13-25-10-17/h2-6,8-10,13,19H,7,11-12H2,1H3,(H,26,27)
• InChIKey: LLSZKZCFXSIHLC-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}-2-(4-methylphenoxy)acetamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-methylphenoxy)acetamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-methylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.240767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2951531
• LogD (pH = 7.4): 3.2951767
• Log P: 3.2951775
• 摩尔折射率: 110.5032 cm^3
• 极化性: 43.76781 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.23
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6