N,N-diethyl-1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 761500
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N(CC)CC)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1nc(oc1C)c1cccc2c1cccc2)CC
• InChI: InChI=1S/C25H31N3O2/c1-4-28(5-2)25(29)20-13-15-27(16-14-20)17-23-18(3)30-24(26-23)22-12-8-10-19-9-6-7-11-21(19)22/h6-12,20H,4-5,13-17H2,1-3H3
• InChIKey: OJSQCFZVOXWNFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: N,N-diethyl-1-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2700049
• LogD (pH = 7.4): 3.0080075
• Log P: 3.5789502
• 摩尔折射率: 130.9841 cm^3
• 极化性: 48.16516 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.89
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4