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

• ChemBase编号: 675366
• 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)CN1CCC(CN2CCOCC2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)CN1CCOCC1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-21-26(20-29-12-10-22(11-13-29)19-30-14-16-31-17-15-30)28-27(32-21)23-6-5-9-25(18-23)33-24-7-3-2-4-8-24/h2-9,18,22H,10-17,19-20H2,1H3
• InChIKey: LRRVFBGTFOQUQS-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)methyl]morpholine
• IUPAC传统名: 4-[(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]morpholine
• 别名: 4-[(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7114224
• LogD (pH = 7.4): 2.6494522
• Log P: 3.931531
• 摩尔折射率: 140.6236 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: -3.36
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 7