N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 765485
• 分子式: C25H23FN4O2
• 平均质量: 430.4741232
• 单一同位素质量: 430.18050422
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)Cc1c[nH]c2c1cccc2)c1nc(cnc1C)C
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C25H23FN4O2/c1-14-11-27-15(2)24(30-14)21-10-18(26)7-16-8-19(32-25(16)21)13-29-23(31)9-17-12-28-22-6-4-3-5-20(17)22/h3-7,10-12,19,28H,8-9,13H2,1-2H3,(H,29,31)
• InChIKey: VKAFNDYRMNTTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.804253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8733516
• LogD (pH = 7.4): 2.8733675
• Log P: 2.8733678
• 摩尔折射率: 118.5528 cm^3
• 极化性: 47.828808 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.56
• LOG S: -6.66
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5