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

• ChemBase编号: 443258
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(nc(c(o1)C)CN(CCOC)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COCCN(Cc1nc(oc1C)c1ccc(c(c1OC)C)OC)C
• InChI: InChI=1S/C18H26N2O4/c1-12-16(22-5)8-7-14(17(12)23-6)18-19-15(13(2)24-18)11-20(3)9-10-21-4/h7-8H,9-11H2,1-6H3
• InChIKey: OSFNMPWJKNZRRR-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}(2-methoxyethyl)methylamine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5741137
• LogD (pH = 7.4): 2.085621
• Log P: 2.3134408
• 摩尔折射率: 104.0503 cm^3
• 极化性: 36.576157 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.35
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 8