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

• ChemBase编号: 602792
• 分子式: C24H22FN3O4S
• 平均质量: 467.5125832
• 单一同位素质量: 467.13150542
• SMILES: c12c(c3nc(ncc3)SC)cc(cc1CC(O2)CNC(=O)CCc1cc2c(OCO2)cc1)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H22FN3O4S/c1-33-24-26-7-6-19(28-24)18-11-16(25)9-15-10-17(32-23(15)18)12-27-22(29)5-3-14-2-4-20-21(8-14)31-13-30-20/h2,4,6-9,11,17H,3,5,10,12-13H2,1H3,(H,27,29)
• InChIKey: BFCAKSUUPWCOSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.398411
• LogD (pH = 7.4): 4.3985043
• Log P: 4.398505
• 摩尔折射率: 122.3342 cm^3
• 极化性: 48.3409 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.7
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6