N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-methylpyridine-2-carboxamide

• ChemBase编号: 443682
• 分子式: C22H19FN2O3S
• 平均质量: 410.4612632
• 单一同位素质量: 410.1100417
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)c2nc(ccc2)C)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1cccc(n1)C
• InChI: InChI=1S/C22H19FN2O3S/c1-12-4-3-5-18(25-12)22(27)24-11-16-9-14-8-15(23)10-17(21(14)28-16)20-7-6-19(29-20)13(2)26/h3-8,10,16H,9,11H2,1-2H3,(H,24,27)
• InChIKey: RMLHCKGTQGLLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-methylpyridine-2-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-methyl-2-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.64
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.3478806
• LogD (pH = 7.4): 3.3479764
• Log P: 3.3479776
• 摩尔折射率: 108.0571 cm^3
• 极化性: 42.132816 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.468208
• 质子受体: 4