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

• ChemBase编号: 609321
• 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(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-16-20(15-24(12-13-25)14-17-6-4-3-5-7-17)23-21(28-16)18-8-10-19(11-9-18)22(26)27-2/h3-11,25H,12-15H2,1-2H3
• InChIKey: OJTLNIABCHFHQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4789884
• LogD (pH = 7.4): 2.9799347
• Log P: 3.2001855
• 摩尔折射率: 117.9694 cm^3
• 极化性: 41.869328 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.5
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8