methyl 4-[5-methyl-4-(thiomorpholin-4-ylmethyl)-1,3-oxazol-2-yl]benzoate

• ChemBase编号: 541569
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCSCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C17H20N2O3S/c1-12-15(11-19-7-9-23-10-8-19)18-16(22-12)13-3-5-14(6-4-13)17(20)21-2/h3-6H,7-11H2,1-2H3
• InChIKey: QHNVOYIMVNGBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-methyl-4-(thiomorpholin-4-ylmethyl)-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[5-methyl-4-(thiomorpholin-4-ylmethyl)-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-[5-methyl-4-(4-thiomorpholinylmethyl)-1,3-oxazol-2-yl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0081223
• LogD (pH = 7.4): 2.3786051
• Log P: 2.5269732
• 摩尔折射率: 102.4246 cm^3
• 极化性: 35.834484 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.12
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4