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

• ChemBase编号: 469715
• 分子式: C16H20N2O2S2
• 平均质量: 336.4722
• 单一同位素质量: 336.09661989
• SMILES: n1c(sc(c1C)C)CCNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H20N2O2S2/c1-10-11(2)21-15(18-10)7-8-17-16(19)14-6-5-13(22-14)12-4-3-9-20-12/h5-6,12H,3-4,7-9H2,1-2H3,(H,17,19)
• InChIKey: JLCILCRGAVRJDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.883704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9037309
• LogD (pH = 7.4): 2.9048855
• Log P: 2.9049003
• 摩尔折射率: 88.9806 cm^3
• 极化性: 33.786945 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: 2.78
• LOG S: -4.03
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5