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

• ChemBase编号: 323659
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(CN2CCOCC2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)CN1CCOCC1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-21-26(20-30-12-6-7-22(19-30)18-29-13-15-31-16-14-29)28-27(32-21)23-8-5-11-25(17-23)33-24-9-3-2-4-10-24/h2-5,8-11,17,22H,6-7,12-16,18-20H2,1H3
• InChIKey: DENXAPPIZZNKCH-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-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine
• 别名: 4-[(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3120457
• LogD (pH = 7.4): 2.8122835
• Log P: 3.9730878
• 摩尔折射率: 140.5248 cm^3
• 极化性: 51.23088 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.35
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 7