5-acetyl-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 765591
• 分子式: C18H16N2O3S
• 平均质量: 340.39624
• 单一同位素质量: 340.08816338
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ccncc2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N(Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C18H16N2O3S/c1-13(21)17-9-15(12-24-17)18(22)20(11-16-3-2-8-23-16)10-14-4-6-19-7-5-14/h2-9,12H,10-11H2,1H3
• InChIKey: CBLGTIKNUONPTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-(2-furylmethyl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763092
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9236907
• LogD (pH = 7.4): 2.0316682
• Log P: 2.0332875
• 摩尔折射率: 91.6817 cm^3
• 极化性: 34.441856 Å^3
• 极化表面积: 63.41 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: 0
• Log P: 1.36
• LOG S: -1.54
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6