4-({[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 857791
• 分子式: C21H17FN2O4S
• 平均质量: 412.4340832
• 单一同位素质量: 412.08930625
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)c2cc[n+]([O-])cc2)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C21H17FN2O4S/c1-12(25)18-2-3-19(29-18)17-10-15(22)8-14-9-16(28-20(14)17)11-23-21(26)13-4-6-24(27)7-5-13/h2-8,10,16H,9,11H2,1H3,(H,23,26)
• InChIKey: BWMDOXNMOHTRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-({[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.570596
• LogD (pH = 7.4): 1.5706002
• Log P: 1.5706003
• 摩尔折射率: 107.1499 cm^3
• 极化性: 40.862885 Å^3
• 极化表面积: 82.34 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.52
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 5