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

• ChemBase编号: 330166
• 分子式: C21H15ClF3N3O2S
• 平均质量: 465.8759096
• 单一同位素质量: 465.05256008
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(ncc4)SC)cc3Cl)C2)c(cc(c(c1)F)F)F
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C21H15ClF3N3O2S/c1-31-21-26-3-2-18(28-21)10-4-11-5-12(30-19(11)14(22)6-10)9-27-20(29)13-7-16(24)17(25)8-15(13)23/h2-4,6-8,12H,5,9H2,1H3,(H,27,29)
• InChIKey: PWVHOXCMIHECDS-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)-2,4,5-trifluorobenzamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,4,5-trifluorobenzamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,4,5-trifluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.488816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2396135
• LogD (pH = 7.4): 5.2399783
• Log P: 5.2399864
• 摩尔折射率: 113.1525 cm^3
• 极化性: 43.31579 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -8.32
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4