N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-methoxy-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 598108
• 分子式: C14H19N3O2S2
• 平均质量: 325.44956
• 单一同位素质量: 325.09186886
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N(C(c1nc(sc1C)C)C)C)C
• InChI: InChI=1S/C14H19N3O2S2/c1-7-12(21-14(15-7)19-6)13(18)17(5)8(2)11-9(3)20-10(4)16-11/h8H,1-6H3
• InChIKey: IPXVYIBUZJVFTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5195637
• LogD (pH = 7.4): 2.5228055
• Log P: 2.522847
• 摩尔折射率: 83.74 cm^3
• 极化性: 31.758398 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.73
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4