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

• ChemBase编号: 543196
• 分子式: C22H26ClN3O3S
• 平均质量: 447.97814
• 单一同位素质量: 447.13834039
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H26ClN3O3S/c1-22(2)11-13(5-7-28-22)20(27)25-12-16-9-15-8-14(10-17(23)19(15)29-16)18-4-6-24-21(26-18)30-3/h4,6,8,10,13,16H,5,7,9,11-12H2,1-3H3,(H,25,27)
• InChIKey: DVOKSEISTFPICB-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)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4900055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0754905
• LogD (pH = 7.4): 4.075859
• Log P: 4.0758634
• 摩尔折射率: 119.6405 cm^3
• 极化性: 47.667965 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.77
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4