(2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpent-2-enamide

• ChemBase编号: 363226
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)/C=C/C(C)C)c1nc(cnc1C)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C)/C=C/C(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-12(2)5-6-19(26)24-11-17-8-15-7-16(22)9-18(21(15)27-17)20-14(4)23-10-13(3)25-20/h5-7,9-10,12,17H,8,11H2,1-4H3,(H,24,26)/b6-5+
• InChIKey: XRKVXBUPFPIFBS-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpent-2-enamide
• IUPAC传统名: (2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methylpent-2-enamide
• 别名: (2E)-N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-2-pentenamide

理论计算性质

JChem

• Acid pKa: 14.869466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8147645
• LogD (pH = 7.4): 2.8147817
• Log P: 2.814782
• 摩尔折射率: 102.2152 cm^3
• 极化性: 40.15509 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: 3.7
• LOG S: -6.71
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4