2-(5-acetylthiophen-3-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 659349
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: c1(scc(c1)CC(=O)N(Cc1occc1)Cc1ncccc1)C(=O)C
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccccn1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H18N2O3S/c1-14(22)18-9-15(13-25-18)10-19(23)21(12-17-6-4-8-24-17)11-16-5-2-3-7-20-16/h2-9,13H,10-12H2,1H3
• InChIKey: LSEHKVJPZUTNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0772543
• LogD (pH = 7.4): 2.0946975
• Log P: 2.094925
• 摩尔折射率: 95.2109 cm^3
• 极化性: 36.474934 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.53
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7