5-(methoxymethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 656006
• 分子式: C13H16N2O3S2
• 平均质量: 312.40774
• 单一同位素质量: 312.06023438
• SMILES: c1(oc(cc1)COC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1csc(n1)CSC
• InChI: InChI=1S/C13H16N2O3S2/c1-17-6-10-3-4-11(18-10)13(16)14-5-9-7-20-12(15-9)8-19-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
• InChIKey: WOAYCPROPRFWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.657241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.104914
• LogD (pH = 7.4): 1.104963
• Log P: 1.1049638
• 摩尔折射率: 80.0883 cm^3
• 极化性: 30.445265 Å^3
• 极化表面积: 64.36 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: 1.47
• LOG S: -2.73
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7