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

• ChemBase编号: 597450
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1nc(oc1C)c1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C22H24N2O4/c1-15-20(14-24(2)13-16-6-5-7-19(12-16)26-3)23-21(28-15)17-8-10-18(11-9-17)22(25)27-4/h5-12H,13-14H2,1-4H3
• InChIKey: BMSSSIVMPNCKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[4-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-(4-{[(3-methoxybenzyl)(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): 2.0622997
• LogD (pH = 7.4): 3.5325794
• Log P: 3.7326162
• 摩尔折射率: 118.1403 cm^3
• 极化性: 41.92516 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: 3.66
• LOG S: -3.59
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6