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

• ChemBase编号: 450348
• 分子式: C22H17ClF3N3O2S
• 平均质量: 479.9024896
• 单一同位素质量: 479.06821014
• SMILES: C(c1c(C(=O)NCC2Oc3c(cc(c4nc(ncc4)SC)cc3Cl)C2)cccc1)(F)(F)F
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H17ClF3N3O2S/c1-32-21-27-7-6-18(29-21)12-8-13-9-14(31-19(13)17(23)10-12)11-28-20(30)15-4-2-3-5-16(15)22(24,25)26/h2-8,10,14H,9,11H2,1H3,(H,28,30)
• InChIKey: VNIZJTRMMCPGAV-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-(trifluoromethyl)benzamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(trifluoromethyl)benzamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.138623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6893563
• LogD (pH = 7.4): 5.6897244
• Log P: 5.689729
• 摩尔折射率: 118.477 cm^3
• 极化性: 45.229946 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -8.51
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4