2-[2-({[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 392623
• 分子式: C17H21ClN4O2S
• 平均质量: 380.89224
• 单一同位素质量: 380.10737461
• SMILES: s1c(c(nc1CCNC(=O)Nc1c(CC(=O)N(C)C)cccc1)C)Cl
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)N(C)C)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H21ClN4O2S/c1-11-16(18)25-14(20-11)8-9-19-17(24)21-13-7-5-4-6-12(13)10-15(23)22(2)3/h4-7H,8-10H2,1-3H3,(H2,19,21,24)
• InChIKey: OEVSWZHAHBMECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• 别名: 2-{2-[({[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.187096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9740734
• LogD (pH = 7.4): 1.9740994
• Log P: 1.9741005
• 摩尔折射率: 99.8212 cm^3
• 极化性: 37.88952 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6