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

• ChemBase编号: 496182
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCOCC2)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc(c(o1)C)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H31N3O5/c1-16-19(24-22(31-16)18-5-4-6-20(28-2)21(18)29-3)15-25-9-7-17(8-10-25)23(27)26-11-13-30-14-12-26/h4-6,17H,7-15H2,1-3H3
• InChIKey: UBPALUXZLKHXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7882988
• LogD (pH = 7.4): 0.90105575
• Log P: 1.3420146
• 摩尔折射率: 127.0376 cm^3
• 极化性: 45.633144 Å^3
• 极化表面积: 77.27 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: 7
• 质子供体: 0
• Log P: 0.2
• LOG S: -1.43
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4