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

• ChemBase编号: 732843
• 分子式: C19H16ClN3O2S2
• 平均质量: 417.93224
• 单一同位素质量: 417.03724645
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)CSc1ncccn1
• Canonical SMILES: O=C(CSc1ncccn1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C19H16ClN3O2S2/c20-16-8-13(12-2-5-26-10-12)6-14-7-15(25-18(14)16)9-23-17(24)11-27-19-21-3-1-4-22-19/h1-6,8,10,15H,7,9,11H2,(H,23,24)
• InChIKey: ILZWOXNKPVVQTC-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}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.18703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7154741
• LogD (pH = 7.4): 3.7155378
• Log P: 3.7155387
• 摩尔折射率: 108.9571 cm^3
• 极化性: 43.062576 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.49
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6