(2E)-N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 548616
• 分子式: C21H18FN3O2S2
• 平均质量: 427.5149232
• 单一同位素质量: 427.08244705
• SMILES: c12c(c3nc(ncc3)SC)cc(cc1CC(O2)CNC(=O)/C=C/c1sccc1)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C21H18FN3O2S2/c1-28-21-23-7-6-18(25-21)17-11-14(22)9-13-10-15(27-20(13)17)12-24-19(26)5-4-16-3-2-8-29-16/h2-9,11,15H,10,12H2,1H3,(H,24,26)/b5-4+
• InChIKey: ZMVDJNPQZTZFDC-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.40394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.768582
• LogD (pH = 7.4): 4.7686753
• Log P: 4.7686768
• 摩尔折射率: 114.5505 cm^3
• 极化性: 44.352905 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.59
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5