{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(4-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 456970
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(Cc1nc(oc1C)c1ccc(c(c1)C)OC)C)C
• InChI: InChI=1S/C23H28N2O3/c1-15-13-19(9-12-22(15)27-6)23-24-21(17(3)28-23)14-25(4)16(2)18-7-10-20(26-5)11-8-18/h7-13,16H,14H2,1-6H3
• InChIKey: SLOXJPVEQWLWOV-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}[1-(4-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(4-methoxyphenyl)ethyl]methylamine
• 别名: N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(4-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4707408
• LogD (pH = 7.4): 4.124075
• Log P: 4.5014644
• 摩尔折射率: 122.0382 cm^3
• 极化性: 43.637573 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 4.49
• LOG S: -4.14
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5