2-(5-acetylthiophen-3-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide

• ChemBase编号: 524258
• 分子式: C16H15N3O4S
• 平均质量: 345.373
• 单一同位素质量: 345.07832698
• SMILES: c1(scc(c1)CC(=O)N(Cc1ncoc1)Cc1ncoc1)C(=O)C
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H15N3O4S/c1-11(20)15-2-12(8-24-15)3-16(21)19(4-13-6-22-9-17-13)5-14-7-23-10-18-14/h2,6-10H,3-5H2,1H3
• InChIKey: RVTRTXBEEIMKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2176033
• LogD (pH = 7.4): 0.21760526
• Log P: 0.2176053
• 摩尔折射率: 85.8735 cm^3
• 极化性: 32.591225 Å^3
• 极化表面积: 89.44 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: 6
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.49
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 7