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

• ChemBase编号: 849906
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)/C=C/c1ccc(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C25H24FN3O3/c1-15-13-27-16(2)24(29-15)20-9-10-22(26)21-12-19(32-25(20)21)14-28-23(30)11-6-17-4-7-18(31-3)8-5-17/h4-11,13,19H,12,14H2,1-3H3,(H,28,30)/b11-6+
• InChIKey: LCMMKWCKCVUZJV-IZZDOVSWSA-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-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.703975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1420083
• LogD (pH = 7.4): 3.1420264
• Log P: 3.1420267
• 摩尔折射率: 119.6238 cm^3
• 极化性: 46.810993 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.89
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5