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

• ChemBase编号: 376170
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc2c(c1)cccc2)CC
• InChI: InChI=1S/C25H31N3O2/c1-4-28(5-2)25(29)22-11-8-14-27(16-22)17-23-18(3)30-24(26-23)21-13-12-19-9-6-7-10-20(19)15-21/h6-7,9-10,12-13,15,22H,4-5,8,11,14,16-17H2,1-3H3
• InChIKey: NDLQZMOWIZDLMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2327896
• LogD (pH = 7.4): 3.0005598
• Log P: 3.7348578
• 摩尔折射率: 130.8301 cm^3
• 极化性: 48.161694 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: 4.46
• LOG S: -3.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4