2-[3-({[3-(dimethyl-1,3-thiazol-2-yl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 432303
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(c(sc1CCCNC(=O)Nc1cc(CC(=O)N(C)C)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1)CC(=O)N(C)C)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-14(2)26-17(21-13)9-6-10-20-19(25)22-16-8-5-7-15(11-16)12-18(24)23(3)4/h5,7-8,11H,6,9-10,12H2,1-4H3,(H2,20,22,25)
• InChIKey: DHRNAKRJLMBNMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.516863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1373446
• LogD (pH = 7.4): 2.1385658
• Log P: 2.1385818
• 摩尔折射率: 105.6678 cm^3
• 极化性: 39.502926 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.19
• LOG S: -3.8
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7