N,N-diethyl-1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 333679
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)ON=C(C1)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1ON=C(C1)CCc1ccccc1)CC
• InChI: InChI=1S/C22H31N3O3/c1-3-24(4-2)21(26)18-11-8-14-25(16-18)22(27)20-15-19(23-28-20)13-12-17-9-6-5-7-10-17/h5-7,9-10,18,20H,3-4,8,11-16H2,1-2H3
• InChIKey: QEEDTWHYYWJGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[3-(2-phenylethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.385118
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6141806
• LogD (pH = 7.4): 2.6242335
• Log P: 2.6243632
• 摩尔折射率: 108.7482 cm^3
• 极化性: 42.09962 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -2.7
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5