N-(2-hydroxyethyl)-5-(methoxymethyl)-N-(1,3-thiazol-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 709168
• 分子式: C13H16N2O3S2
• 平均质量: 312.40774
• 单一同位素质量: 312.06023438
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)sc(cc1)COC
• Canonical SMILES: OCCN(C(=O)c1ccc(s1)COC)Cc1nccs1
• InChI: InChI=1S/C13H16N2O3S2/c1-18-9-10-2-3-11(20-10)13(17)15(5-6-16)8-12-14-4-7-19-12/h2-4,7,16H,5-6,8-9H2,1H3
• InChIKey: LLUVHEAOSBAJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-(methoxymethyl)-N-(1,3-thiazol-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(methoxymethyl)-N-(1,3-thiazol-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(methoxymethyl)-N-(1,3-thiazol-2-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9584726
• LogD (pH = 7.4): 0.95866364
• Log P: 0.9586661
• 摩尔折射率: 78.6112 cm^3
• 极化性: 29.840412 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.19
• LOG S: -2.5
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7