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

• ChemBase编号: 346611
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1ccc(OC(C)C)cc1)F
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C)C
• InChI: InChI=1S/C25H26FN3O3/c1-14(2)31-18-7-5-17(6-8-18)25(30)28-13-19-11-21-22(26)10-9-20(24(21)32-19)23-16(4)27-12-15(3)29-23/h5-10,12,14,19H,11,13H2,1-4H3,(H,28,30)
• InChIKey: WSAOUTCKTPLENQ-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}-4-(propan-2-yloxy)benzamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-isopropoxybenzamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-isopropoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.029442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.410134
• LogD (pH = 7.4): 3.410152
• Log P: 3.4101522
• 摩尔折射率: 119.0455 cm^3
• 极化性: 46.764446 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: 4.62
• LOG S: -7.08
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5