5-acetyl-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 563568
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CC2OCCC2)cc(sc1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1csc(c1)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C20H23NO4S/c1-14(22)19-10-16(13-26-19)20(23)21(12-18-4-3-9-25-18)11-15-5-7-17(24-2)8-6-15/h5-8,10,13,18H,3-4,9,11-12H2,1-2H3
• InChIKey: KKAYJQPUYCPUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-(4-methoxybenzyl)-N-(tetrahydrofuran-2-ylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763277
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.727158
• LogD (pH = 7.4): 2.727158
• Log P: 2.727158
• 摩尔折射率: 101.553 cm^3
• 极化性: 38.724636 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: 1.94
• LOG S: -3.58
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7