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

• ChemBase编号: 468258
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H28N2O3/c1-13(2)21(9-10-22-5)12-17-15(4)24-19(20-17)16-7-8-18(23-6)14(3)11-16/h7-8,11,13H,9-10,12H2,1-6H3
• InChIKey: MVVRSFQGDFYAAY-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}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: isopropyl({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(2-methoxyethyl)amine
• 别名: N-(2-methoxyethyl)-N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97141117
• LogD (pH = 7.4): 2.7012792
• Log P: 3.244495
• 摩尔折射率: 106.7545 cm^3
• 极化性: 37.734993 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -2.2
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5