4-(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 663722
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCOCC2)CC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H33N3O4/c1-16-14-22(29-4)17(2)13-20(16)23-25-21(18(3)31-23)15-26-7-5-19(6-8-26)24(28)27-9-11-30-12-10-27/h13-14,19H,5-12,15H2,1-4H3
• InChIKey: CYXAAHBLEKVYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32199904
• LogD (pH = 7.4): 2.0340412
• Log P: 2.5265286
• 摩尔折射率: 130.6568 cm^3
• 极化性: 46.620148 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.72
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4