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

• ChemBase编号: 342211
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN(C(c1cccc(c1)OC)C)C
• InChI: InChI=1S/C23H28N2O3/c1-6-27-20-12-10-18(11-13-20)23-24-22(17(3)28-23)15-25(4)16(2)19-8-7-9-21(14-19)26-5/h7-14,16H,6,15H2,1-5H3
• InChIKey: MJYGSRPOMVJXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• 别名: N-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4033782
• LogD (pH = 7.4): 4.0189915
• Log P: 4.344851
• 摩尔折射率: 121.7456 cm^3
• 极化性: 43.71533 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: 4.52
• LOG S: -4.07
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5