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

• ChemBase编号: 399620
• 分子式: C23H22ClN3O4S
• 平均质量: 471.95648
• 单一同位素质量: 471.10195488
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(ncc4)SC)cc3Cl)C2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC)OC
• InChI: InChI=1S/C23H22ClN3O4S/c1-29-15-4-5-20(30-2)17(11-15)22(28)26-12-16-9-14-8-13(10-18(24)21(14)31-16)19-6-7-25-23(27-19)32-3/h4-8,10-11,16H,9,12H2,1-3H3,(H,26,28)
• InChIKey: FKGOFXNIPPWQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,5-dimethoxybenzamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,5-dimethoxybenzamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.709682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4961653
• LogD (pH = 7.4): 4.496533
• Log P: 4.496538
• 摩尔折射率: 125.4297 cm^3
• 极化性: 49.2327 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: 4.81
• LOG S: -7.2
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4