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

• ChemBase编号: 503810
• 分子式: C16H20N2O2S2
• 平均质量: 336.4722
• 单一同位素质量: 336.09661989
• SMILES: n1c(c(sc1C)CNC(=O)c1sc(cc1)C1OCCC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C16H20N2O2S2/c1-3-11-15(21-10(2)18-11)9-17-16(19)14-7-6-13(22-14)12-5-4-8-20-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)
• InChIKey: PQRPTRITBDUOTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.710834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9035342
• LogD (pH = 7.4): 2.904883
• Log P: 2.9049003
• 摩尔折射率: 88.7496 cm^3
• 极化性: 33.78495 Å^3
• 极化表面积: 51.22 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: 2.62
• LOG S: -3.89
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5