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

• ChemBase编号: 645017
• 分子式: C15H18N2O2S3
• 平均质量: 354.51062
• 单一同位素质量: 354.05304083
• SMILES: s1c(C(=O)NCc2nc(sc2)CSC)ccc1C1OCCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H18N2O2S3/c1-20-9-14-17-10(8-21-14)7-16-15(18)13-5-4-12(22-13)11-3-2-6-19-11/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,16,18)
• InChIKey: XLEDGCFDDWXXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.667697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6355515
• LogD (pH = 7.4): 2.6356006
• Log P: 2.6356013
• 摩尔折射率: 91.7051 cm^3
• 极化性: 35.179146 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.73
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6