3-[2-({[2-(2-amino-1,3-thiazol-4-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 793625
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1c(scc1CCNC(=O)Nc1c(CCC(=O)N(C)C)cccc1)N
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCCc1csc(n1)N
• InChI: InChI=1S/C17H23N5O2S/c1-22(2)15(23)8-7-12-5-3-4-6-14(12)21-17(24)19-10-9-13-11-25-16(18)20-13/h3-6,11H,7-10H2,1-2H3,(H2,18,20)(H2,19,21,24)
• InChIKey: IHJXIIBJADYIFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[2-(2-amino-1,3-thiazol-4-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-({[2-(2-amino-1,3-thiazol-4-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{2-[({[2-(2-amino-1,3-thiazol-4-yl)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.288941
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3218418
• LogD (pH = 7.4): 1.3800883
• Log P: 1.3808877
• 摩尔折射率: 100.1905 cm^3
• 极化性: 37.13733 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.45
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7