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

• ChemBase编号: 465665
• 分子式: C20H19ClN4O3S
• 平均质量: 430.90786
• 单一同位素质量: 430.08663917
• SMILES: c1(noc(c1)CC)C(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC
• InChI: InChI=1S/C20H19ClN4O3S/c1-3-13-9-17(25-28-13)19(26)23-10-14-7-12-6-11(8-15(21)18(12)27-14)16-4-5-22-20(24-16)29-2/h4-6,8-9,14H,3,7,10H2,1-2H3,(H,23,26)
• InChIKey: HPRREZSJDXZRII-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)-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-5-ethyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.385075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.283987
• LogD (pH = 7.4): 4.2843513
• Log P: 4.28436
• 摩尔折射率: 113.247 cm^3
• 极化性: 43.81526 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -7.33
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4