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

• ChemBase编号: 589141
• 分子式: C18H16FN5O3S
• 平均质量: 401.4147432
• 单一同位素质量: 401.09578862
• SMILES: c1(nonc1C)C(=O)NCC1Oc2c(c3nc(ncc3)SC)cc(cc2C1)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)c1nonc1C
• InChI: InChI=1S/C18H16FN5O3S/c1-9-15(24-27-23-9)17(25)21-8-12-6-10-5-11(19)7-13(16(10)26-12)14-3-4-20-18(22-14)28-2/h3-5,7,12H,6,8H2,1-2H3,(H,21,25)
• InChIKey: GMJSMYMYANZPFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.663491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4565089
• LogD (pH = 7.4): 2.4565814
• Log P: 2.4566035
• 摩尔折射率: 102.505 cm^3
• 极化性: 38.94299 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.92
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4