ethyl 2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 767434
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: n1c(N2CCC(Sc3c(C)cccc3)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H22N2O3S/c1-3-22-17(21)15-12-23-18(19-15)20-10-8-14(9-11-20)24-16-7-5-4-6-13(16)2/h4-7,12,14H,3,8-11H2,1-2H3
• InChIKey: UTRKILQOVXERBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{4-[(2-methylphenyl)thio]-1-piperidinyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.197531
• LogD (pH = 7.4): 4.197531
• Log P: 3.9975314
• 摩尔折射率: 96.4907 cm^3
• 极化性: 36.612686 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.67
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6