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

• ChemBase编号: 487151
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H28N2O5/c1-15-19(14-23-10-8-18(9-11-23)27-13-12-25-2)22-20(28-15)16-4-6-17(7-5-16)21(24)26-3/h4-7,18H,8-14H2,1-3H3
• InChIKey: SZCINEIQEZLJHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13604116
• LogD (pH = 7.4): 1.5792104
• Log P: 2.080025
• 摩尔折射率: 116.5835 cm^3
• 极化性: 41.534046 Å^3
• 极化表面积: 74.03 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: 7
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.91
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7