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

• ChemBase编号: 839357
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C20H25N3O3S/c1-12-11-27-20(21-12)13(2)23(4)10-16-14(3)26-19(22-16)15-7-8-17(24-5)18(9-15)25-6/h7-9,11,13H,10H2,1-6H3
• InChIKey: RFOMUIJTYDCKBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2654512
• LogD (pH = 7.4): 2.9797447
• Log P: 3.0035617
• 摩尔折射率: 116.199 cm^3
• 极化性: 41.40504 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.82
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5