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

• ChemBase编号: 843375
• 分子式: C20H22N2O2S2
• 平均质量: 386.53088
• 单一同位素质量: 386.11226995
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2sccc2)CCC1)c1c(ccs1)C
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C20H22N2O2S2/c1-13-7-10-26-19(13)20-21-16(14(2)24-20)12-22-8-3-5-15(11-22)18(23)17-6-4-9-25-17/h4,6-7,9-10,15H,3,5,8,11-12H2,1-2H3
• InChIKey: KOBSSTDCMIBBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.351892
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0797243
• LogD (pH = 7.4): 4.26173
• Log P: 4.3490453
• 摩尔折射率: 115.9052 cm^3
• 极化性: 40.787075 Å^3
• 极化表面积: 46.34 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: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.15
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5