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

• ChemBase编号: 377207
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C17H17N3O2S2/c1-11-14(24-17(18-11)22-3)16(21)20(2)9-13-10-23-15(19-13)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
• InChIKey: FDZSYPDVORNCLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-methoxy-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-methoxy-N,4-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2098196
• LogD (pH = 7.4): 3.2099261
• Log P: 3.2099273
• 摩尔折射率: 104.8507 cm^3
• 极化性: 36.59963 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.11
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5