(2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 334505
• 分子式: C22H20FN3O2S
• 平均质量: 409.4765032
• 单一同位素质量: 409.12602612
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)/C=C/c1sccc1)F
• Canonical SMILES: O=C(/C=C/c1cccs1)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C22H20FN3O2S/c1-13-11-24-14(2)21(26-13)17-6-7-19(23)18-10-15(28-22(17)18)12-25-20(27)8-5-16-4-3-9-29-16/h3-9,11,15H,10,12H2,1-2H3,(H,25,27)/b8-5+
• InChIKey: YGSQMLWKWUBXPO-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.654952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.212561
• LogD (pH = 7.4): 3.212579
• Log P: 3.2125795
• 摩尔折射率: 110.0505 cm^3
• 极化性: 42.95541 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.94
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5