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

• ChemBase编号: 396296
• 分子式: C15H20N2OS2
• 平均质量: 308.4621
• 单一同位素质量: 308.10170527
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C15H20N2OS2/c1-4-5-13-8-12(9-19-13)15(18)17(3)7-6-14-11(2)16-10-20-14/h8-10H,4-7H2,1-3H3
• InChIKey: LTIZHVUVZNKUPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.522087
• LogD (pH = 7.4): 3.5224109
• Log P: 3.522415
• 摩尔折射率: 85.2789 cm^3
• 极化性: 31.941847 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.97
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6