5-acetyl-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]thiophene-3-carboxamide

• ChemBase编号: 759919
• 分子式: C17H17NO3S
• 平均质量: 315.38678
• 单一同位素质量: 315.09291441
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(O)ccc2)cc(sc1)C(=O)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1csc(c1)C(=O)C)C1CC1
• InChI: InChI=1S/C17H17NO3S/c1-11(19)16-8-13(10-22-16)17(21)18(14-5-6-14)9-12-3-2-4-15(20)7-12/h2-4,7-8,10,14,20H,5-6,9H2,1H3
• InChIKey: YFSOZNCENMSNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-cyclopropyl-N-(3-hydroxybenzyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.414609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.628187
• LogD (pH = 7.4): 2.624085
• Log P: 2.6282394
• 摩尔折射率: 86.0272 cm^3
• 极化性: 32.431427 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.28
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5