methyl 3-({[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate

• ChemBase编号: 359238
• 分子式: C22H18ClN3O4
• 平均质量: 423.84902
• 单一同位素质量: 423.09858375
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C22H18ClN3O4/c1-29-22(28)14-4-2-3-13(5-14)21(27)26-11-18-7-16-6-15(8-19(23)20(16)30-18)17-9-24-12-25-10-17/h2-6,8-10,12,18H,7,11H2,1H3,(H,26,27)
• InChIKey: MTYMGHCPUFCBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate
• IUPAC传统名: methyl 3-({[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate
• 别名: methyl 3-[({[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.22278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1224794
• LogD (pH = 7.4): 3.1225035
• Log P: 3.122504
• 摩尔折射率: 112.1957 cm^3
• 极化性: 43.701824 Å^3
• 极化表面积: 90.41 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: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -6.18
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5