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

• ChemBase编号: 548349
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)N1CCSCC1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H31N3O2S/c1-20-25(19-28-12-10-22(11-13-28)29-14-16-32-17-15-29)27-26(30-20)21-6-5-9-24(18-21)31-23-7-3-2-4-8-23/h2-9,18,22H,10-17,19H2,1H3
• InChIKey: WNLMSBRKVDDHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[5-methyl-2-(3-phenoxyphenyl)-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): 0.14542918
• LogD (pH = 7.4): 2.2501385
• Log P: 4.0505896
• 摩尔折射率: 142.0912 cm^3
• 极化性: 51.769283 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.52
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6