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

• ChemBase编号: 348118
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(oc1C)c1cc(ccc1)C)C)C
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C20H25N3OS/c1-12-8-7-9-17(10-12)20-22-18(14(3)24-20)11-23(6)13(2)19-15(4)25-16(5)21-19/h7-10,13H,11H2,1-6H3
• InChIKey: PBQWGJOSTMKSMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7184083
• LogD (pH = 7.4): 4.452914
• Log P: 4.4781866
• 摩尔折射率: 113.3701 cm^3
• 极化性: 39.888252 Å^3
• 极化表面积: 42.16 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: 4.07
• LOG S: -4.39
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5