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

• ChemBase编号: 528887
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H28N2O5/c1-4-28-20(25)13-18-7-5-6-12-24(18)14-19-15(2)29-21(23-19)16-8-10-17(11-9-16)22(26)27-3/h8-11,18H,4-7,12-14H2,1-3H3
• InChIKey: DHFDKUAEXIXZER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.057398
• LogD (pH = 7.4): 2.77806
• Log P: 3.2936456
• 摩尔折射率: 119.1784 cm^3
• 极化性: 42.756138 Å^3
• 极化表面积: 81.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.04
• 极化表面积: 81.87 Å^2