N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 786997
• 分子式: C19H15ClN2O2S
• 平均质量: 370.8526
• 单一同位素质量: 370.05427641
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)c1ncccc1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1ccccn1)c1cscc1
• InChI: InChI=1S/C19H15ClN2O2S/c20-16-9-13(12-4-6-25-11-12)7-14-8-15(24-18(14)16)10-22-19(23)17-3-1-2-5-21-17/h1-7,9,11,15H,8,10H2,(H,22,23)
• InChIKey: YEMFIJHNUHUTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyridine-2-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.99114
• LogD (pH = 7.4): 3.991157
• Log P: 3.9911573
• 摩尔折射率: 98.083 cm^3
• 极化性: 38.811665 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.72
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4