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

• ChemBase编号: 708665
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C27H30N2O4/c1-19-24(28-26(33-19)21-11-13-22(14-12-21)27(31)32-2)18-29-16-6-9-23(17-29)25(30)15-10-20-7-4-3-5-8-20/h3-5,7-8,11-14,23H,6,9-10,15-18H2,1-2H3
• InChIKey: QVJSOVJELVVJAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.056732
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0852492
• LogD (pH = 7.4): 4.6901464
• Log P: 5.0033665
• 摩尔折射率: 138.1664 cm^3
• 极化性: 49.806255 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.45
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8