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

• ChemBase编号: 699778
• 分子式: C24H25FN2O4
• 平均质量: 424.4647032
• 单一同位素质量: 424.17983551
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1F)C
• InChI: InChI=1S/C24H25FN2O4/c1-16-21(26-23(30-16)17-7-9-18(10-8-17)24(28)29-2)15-27-13-11-19(12-14-27)31-22-6-4-3-5-20(22)25/h3-10,19H,11-15H2,1-2H3
• InChIKey: PCHUHBVDXQZFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[4-(2-fluorophenoxy)-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): 2.1728292
• LogD (pH = 7.4): 3.71166
• Log P: 3.9607275
• 摩尔折射率: 125.2651 cm^3
• 极化性: 44.550465 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: 3.99
• LOG S: -5.37
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6