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

• ChemBase编号: 405564
• 分子式: C24H25ClN2O4
• 平均质量: 440.9193
• 单一同位素质量: 440.15028497
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC(Oc2ccc(Cl)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClN2O4/c1-16-22(26-23(30-16)17-3-5-18(6-4-17)24(28)29-2)15-27-13-11-21(12-14-27)31-20-9-7-19(25)8-10-20/h3-10,21H,11-15H2,1-2H3
• InChIKey: YYAPEYRNLSIJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[4-(4-chlorophenoxy)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[4-(4-chlorophenoxy)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[4-(4-chlorophenoxy)-1-piperidinyl]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): 2.5247903
• LogD (pH = 7.4): 4.119833
• Log P: 4.4220705
• 摩尔折射率: 129.8535 cm^3
• 极化性: 46.747314 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.65
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6