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

• ChemBase编号: 834542
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C20H25N3O2S/c1-12-9-16(7-8-18(12)24-6)19-22-17(15(4)25-19)10-23(5)14(3)20-21-13(2)11-26-20/h7-9,11,14H,10H2,1-6H3
• InChIKey: YFOZZGOPBODDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(4-methoxy-3-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.934545
• LogD (pH = 7.4): 3.6507063
• Log P: 3.6746542
• 摩尔折射率: 114.777 cm^3
• 极化性: 40.64206 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: 3.64
• LOG S: -3.72
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5