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

• ChemBase编号: 447655
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(nc(c(o1)C)CN(C(c1nocc1)C)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C20H25N3O4/c1-12-18(24-5)8-7-15(19(12)25-6)20-21-17(14(3)27-20)11-23(4)13(2)16-9-10-26-22-16/h7-10,13H,11H2,1-6H3
• InChIKey: GVHHRIPFWGKNPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5817285
• LogD (pH = 7.4): 3.0872889
• Log P: 3.099671
• 摩尔折射率: 113.0331 cm^3
• 极化性: 39.62389 Å^3
• 极化表面积: 73.76 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: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.44
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 5