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

• ChemBase编号: 412425
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(nc(c(o1)C)CN(CCNC)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CNCCN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C18H27N3O2/c1-12-13(2)17(22-6)8-7-15(12)18-20-16(14(3)23-18)11-21(5)10-9-19-4/h7-8,19H,9-11H2,1-6H3
• InChIKey: KYXVRVFYKWIYQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(methylamino)ethyl]amine
• IUPAC传统名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[2-(methylamino)ethyl]amine
• 别名: N-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N'-dimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63983786
• LogD (pH = 7.4): 0.20714405
• Log P: 2.6671054
• 摩尔折射率: 104.3092 cm^3
• 极化性: 36.657288 Å^3
• 极化表面积: 50.53 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.28
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 7