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

• ChemBase编号: 425949
• 分子式: C23H24N2O4S
• 平均质量: 424.51266
• 单一同位素质量: 424.14567826
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C23H24N2O4S/c1-15-19(24-22(29-15)16-7-9-17(10-8-16)23(27)28-2)14-25-11-3-5-18(13-25)21(26)20-6-4-12-30-20/h4,6-10,12,18H,3,5,11,13-14H2,1-2H3
• InChIKey: GJXMHZKBWYJNRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.351892
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6377552
• LogD (pH = 7.4): 3.9399538
• Log P: 4.061953
• 摩尔折射率: 125.9994 cm^3
• 极化性: 44.780033 Å^3
• 极化表面积: 72.64 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: 4.13
• LOG S: -4.35
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6