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

• ChemBase编号: 672839
• 分子式: C26H31N3OS
• 平均质量: 433.60884
• 单一同位素质量: 433.21878363
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)N1CCSCC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H31N3OS/c1-20-25(19-28-13-11-24(12-14-28)29-15-17-31-18-16-29)27-26(30-20)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-10,24H,11-19H2,1H3
• InChIKey: LXTDKKIQCDRGHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27691683
• LogD (pH = 7.4): 2.39487
• Log P: 4.197528
• 摩尔折射率: 140.9866 cm^3
• 极化性: 52.461765 Å^3
• 极化表面积: 32.51 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: 4.54
• LOG S: -4.95
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5