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

• ChemBase编号: 404382
• 分子式: C22H20ClN3O2S
• 平均质量: 425.9311
• 单一同位素质量: 425.09647558
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)c1c(C)cccc1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccccc1C
• InChI: InChI=1S/C22H20ClN3O2S/c1-13-5-3-4-6-17(13)21(27)25-12-16-10-15-9-14(11-18(23)20(15)28-16)19-7-8-24-22(26-19)29-2/h3-9,11,16H,10,12H2,1-2H3,(H,25,27)
• InChIKey: JKWYYNPFJIKOQD-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-methylbenzamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methylbenzamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.298233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3249288
• LogD (pH = 7.4): 5.3252974
• Log P: 5.325302
• 摩尔折射率: 117.5445 cm^3
• 极化性: 45.948387 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: 4.81
• LOG S: -7.72
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4