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

• ChemBase编号: 553231
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(oc1C)c1cc(c(cc1)OC)C)C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C21H27N3O2S/c1-12-10-17(8-9-19(12)25-7)21-23-18(14(3)26-21)11-24(6)13(2)20-15(4)27-16(5)22-20/h8-10,13H,11H2,1-7H3
• InChIKey: RDCOSXJNTIGATD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5583615
• LogD (pH = 7.4): 4.2950797
• Log P: 4.320515
• 摩尔折射率: 119.8333 cm^3
• 极化性: 42.402557 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.32
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5