5-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)amino]-2-methoxy-N,N-dimethylbenzamide

• ChemBase编号: 848962
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c12nc(cn1CCS2)CNC(=O)Nc1cc(C(=O)N(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H21N5O3S/c1-21(2)15(23)13-8-11(4-5-14(13)25-3)19-16(24)18-9-12-10-22-6-7-26-17(22)20-12/h4-5,8,10H,6-7,9H2,1-3H3,(H2,18,19,24)
• InChIKey: FTYXKIMZTOVZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)amino]-2-methoxy-N,N-dimethylbenzamide
• IUPAC传统名: 5-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)amino]-2-methoxy-N,N-dimethylbenzamide
• 别名: 5-({[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]carbonyl}amino)-2-methoxy-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.782651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99184525
• LogD (pH = 7.4): 1.0332595
• Log P: 1.0338157
• 摩尔折射率: 102.2377 cm^3
• 极化性: 37.782475 Å^3
• 极化表面积: 88.49 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: 2
• Log P: -0.47
• LOG S: -2.85
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5