5-acetyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 433654
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: c1(C(=O)N(Cc2cc(c(cc2)OC)OCC)C)cc(sc1)C(=O)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C18H21NO4S/c1-5-23-16-8-13(6-7-15(16)22-4)10-19(3)18(21)14-9-17(12(2)20)24-11-14/h6-9,11H,5,10H2,1-4H3
• InChIKey: XMNFXDSOYNVMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
• 别名: 5-acetyl-N-(3-ethoxy-4-methoxybenzyl)-N-methylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763515
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5077057
• LogD (pH = 7.4): 2.5077057
• Log P: 2.5077057
• 摩尔折射率: 94.5101 cm^3
• 极化性: 35.759262 Å^3
• 极化表面积: 55.84 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: 2.23
• LOG S: -3.64
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7