2-(5-acetylthiophen-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 361655
• 分子式: C19H18N2O2S2
• 平均质量: 370.48842
• 单一同位素质量: 370.08096983
• SMILES: n1c(scc1CN(C(=O)Cc1cc(sc1)C(=O)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H18N2O2S2/c1-13(22)17-8-14(11-24-17)9-18(23)21(2)10-16-12-25-19(20-16)15-6-4-3-5-7-15/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: IUJBJNUDDIWHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]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): 3.2113328
• LogD (pH = 7.4): 3.2114391
• Log P: 3.2114406
• 摩尔折射率: 110.6743 cm^3
• 极化性: 38.95001 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.32
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6