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

• ChemBase编号: 827217
• 分子式: C14H16ClN5OS
• 平均质量: 337.82774
• 单一同位素质量: 337.07640884
• SMILES: c1(c(nc(s1)N(C)C)Cl)c1n(Cc2onc(c2)CC)ccn1
• Canonical SMILES: CCc1noc(c1)Cn1ccnc1c1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C14H16ClN5OS/c1-4-9-7-10(21-18-9)8-20-6-5-16-13(20)11-12(15)17-14(22-11)19(2)3/h5-7H,4,8H2,1-3H3
• InChIKey: QITJOCOUVKPDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1H-imidazol-2-yl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]imidazol-2-yl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{1-[(3-ethylisoxazol-5-yl)methyl]-1H-imidazol-2-yl}-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): 3.0799654
• LogD (pH = 7.4): 3.214084
• Log P: 3.2161624
• 摩尔折射率: 98.9221 cm^3
• 极化性: 32.990128 Å^3
• 极化表面积: 59.98 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: 0.62
• LOG S: -2.19
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5