4-chloro-5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 658511
• 分子式: C13H19ClN4OS
• 平均质量: 314.83416
• 单一同位素质量: 314.09680993
• SMILES: n1c(sc(c1Cl)CN(Cc1c(onc1C)C)C)N(C)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C13H19ClN4OS/c1-8-10(9(2)19-16-8)6-18(5)7-11-12(14)15-13(20-11)17(3)4/h6-7H2,1-5H3
• InChIKey: ZEOWPWJOFABXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.795505
• LogD (pH = 7.4): 2.7013278
• Log P: 2.7423406
• 摩尔折射率: 85.157 cm^3
• 极化性: 31.088633 Å^3
• 极化表面积: 45.4 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: 1.54
• LOG S: -1.8
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5