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

• ChemBase编号: 338084
• 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)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H31N3O4/c1-3-29-20-6-4-18(5-7-20)22-24-21(17(2)30-22)16-25-10-8-19(9-11-25)23(27)26-12-14-28-15-13-26/h4-7,19H,3,8-16H2,1-2H3
• InChIKey: HLQYINAMXNSGPN-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-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[2-(4-ethoxyphenyl)-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): -0.33316287
• LogD (pH = 7.4): 1.3746158
• Log P: 1.8564938
• 摩尔折射率: 125.323 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: 1.58
• LOG S: -2.31
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4