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

• ChemBase编号: 384084
• 分子式: C23H20ClN3O4S
• 平均质量: 469.9406
• 单一同位素质量: 469.08630482
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC
• InChI: InChI=1S/C23H20ClN3O4S/c1-30-22(29)14-5-3-4-13(8-14)21(28)26-12-17-10-16-9-15(11-18(24)20(16)31-17)19-6-7-25-23(27-19)32-2/h3-9,11,17H,10,12H2,1-2H3,(H,26,28)
• InChIKey: FGOHRBZEKGHIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-[({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)carbamoyl]benzoate
• 别名: methyl 3-{[({7-chloro-5-[2-(methylthio)-4-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): 4.814985
• LogD (pH = 7.4): 4.815353
• Log P: 4.8153577
• 摩尔折射率: 124.5286 cm^3
• 极化性: 48.618156 Å^3
• 极化表面积: 90.41 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: 4.99
• LOG S: -7.98
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5