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

• ChemBase编号: 615045
• 分子式: C13H16N2O2S3
• 平均质量: 328.47334
• 单一同位素质量: 328.03739076
• SMILES: c1(sc(cc1)COC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1csc(n1)CSC
• InChI: InChI=1S/C13H16N2O2S3/c1-17-6-10-3-4-11(20-10)13(16)14-5-9-7-19-12(15-9)8-18-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
• InChIKey: LDCYPAGWZOOGRN-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)thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.684864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.169987
• LogD (pH = 7.4): 2.170036
• Log P: 2.1700368
• 摩尔折射率: 84.4939 cm^3
• 极化性: 32.233295 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.35
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7