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

• ChemBase编号: 384080
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)CCc1ccccc1)F
• Canonical SMILES: O=C(CCc1ccccc1)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C24H24FN3O2/c1-15-13-26-16(2)23(28-15)19-9-10-21(25)20-12-18(30-24(19)20)14-27-22(29)11-8-17-6-4-3-5-7-17/h3-7,9-10,13,18H,8,11-12,14H2,1-2H3,(H,27,29)
• InChIKey: NCHKOEUVOWXKBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.843021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2191565
• LogD (pH = 7.4): 3.2191744
• Log P: 3.2191746
• 摩尔折射率: 112.0673 cm^3
• 极化性: 44.462746 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: 3.94
• LOG S: -6.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6