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

• ChemBase编号: 584871
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCOC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H30N2O4/c1-13(2)22(10-11-23-5)12-17-15(4)26-20(21-17)16-8-9-18(24-6)14(3)19(16)25-7/h8-9,13H,10-12H2,1-7H3
• InChIKey: QKOYIKLNTKIJSK-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)(propan-2-yl)amine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8285033
• LogD (pH = 7.4): 2.5547853
• Log P: 3.0868237
• 摩尔折射率: 113.2177 cm^3
• 极化性: 40.257256 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.81
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5