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

• ChemBase编号: 427726
• 分子式: C21H18ClN3O3S2
• 平均质量: 459.96892
• 单一同位素质量: 459.04781113
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C21H18ClN3O3S2/c1-11(26)18-8-14(10-30-18)20(27)24-9-15-6-13-5-12(7-16(22)19(13)28-15)17-3-4-23-21(25-17)29-2/h3-5,7-8,10,15H,6,9H2,1-2H3,(H,24,27)
• InChIKey: VSBTYNZUJUPZNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.124611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.282037
• LogD (pH = 7.4): 4.2824044
• Log P: 4.282409
• 摩尔折射率: 119.796 cm^3
• 极化性: 46.631645 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -7.51
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5