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

• ChemBase编号: 550315
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C18H19N3OS2/c1-4-15-16(24-12(2)19-15)18(22)21(3)10-14-11-23-17(20-14)13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3
• InChIKey: CFLKFVPORJFOBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.506765
• LogD (pH = 7.4): 3.5069468
• Log P: 3.5069492
• 摩尔折射率: 107.9818 cm^3
• 极化性: 37.64378 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.11
• LOG S: -4.46
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5