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

• ChemBase编号: 772770
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H31N3O4/c1-3-29-20-8-6-18(7-9-20)22-24-21(17(2)30-22)16-25-10-4-5-19(15-25)23(27)26-11-13-28-14-12-26/h6-9,19H,3-5,10-16H2,1-2H3
• InChIKey: WZRGCATZFPSUCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49024576
• LogD (pH = 7.4): 1.2775778
• Log P: 2.0124013
• 摩尔折射率: 125.169 cm^3
• 极化性: 44.93285 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.91
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4