N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 359800
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)CCc1c(OC)cccc1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C24H24FN3O4/c1-30-21-6-4-3-5-15(21)7-9-22(29)26-14-18-12-16-11-17(25)13-19(24(16)32-18)20-8-10-23(31-2)28-27-20/h3-6,8,10-11,13,18H,7,9,12,14H2,1-2H3,(H,26,29)
• InChIKey: XLAYEFNITNYZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methoxyphenyl)propanamide
• 别名: N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.4734516
• Log P: 3.4734516
• 摩尔折射率: 118.1444 cm^3
• 极化性: 45.996517 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.506232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4734502

Provided by Chembridge

• Log P: 3.43
• LOG S: -5.96
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1