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

• ChemBase编号: 489683
• 分子式: C19H15ClN2O3S
• 平均质量: 386.852
• 单一同位素质量: 386.04919103
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)c1cc[n+]([O-])cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C19H15ClN2O3S/c20-17-9-14(13-3-6-26-11-13)7-15-8-16(25-18(15)17)10-21-19(23)12-1-4-22(24)5-2-12/h1-7,9,11,16H,8,10H2,(H,21,23)
• InChIKey: WTMYBQNYLPOITK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3451457
• LogD (pH = 7.4): 2.34515
• Log P: 2.34515
• 摩尔折射率: 101.7673 cm^3
• 极化性: 39.28699 Å^3
• 极化表面积: 65.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.91
• 极化表面积: 65.27 Å^2
• 可自由旋转的化学键: 4