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

• ChemBase编号: 455948
• 分子式: C21H17ClN2O4S
• 平均质量: 428.88868
• 单一同位素质量: 428.05975571
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)c3c[n+]([O-])ccc3)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H17ClN2O4S/c1-12(25)18-4-5-19(29-18)14-7-15-8-16(28-20(15)17(22)9-14)10-23-21(26)13-3-2-6-24(27)11-13/h2-7,9,11,16H,8,10H2,1H3,(H,23,26)
• InChIKey: NYSMNBCJBSUBIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.755719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0319402
• LogD (pH = 7.4): 2.0319412
• Log P: 2.031943
• 摩尔折射率: 111.7383 cm^3
• 极化性: 43.067814 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: 2.98
• LOG S: -7.13
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 5