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

• ChemBase编号: 486633
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(Cc1nc(oc1C)c1ccc(cc1)C(=O)OC)C)C
• InChI: InChI=1S/C23H26N2O4/c1-15(17-10-12-20(27-4)13-11-17)25(3)14-21-16(2)29-22(24-21)18-6-8-19(9-7-18)23(26)28-5/h6-13,15H,14H2,1-5H3
• InChIKey: WGWGCPTVZKIVKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.126644
• LogD (pH = 7.4): 3.7767363
• Log P: 4.1491914
• 摩尔折射率: 122.5591 cm^3
• 极化性: 43.76695 Å^3
• 极化表面积: 64.8 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: 3.97
• LOG S: -4.07
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6