N,N-diethyl-1-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 350865
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: C1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1ON=C(C1)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C21H28FN3O3/c1-3-24(4-2)20(26)16-8-6-10-25(14-16)21(27)19-13-18(23-28-19)12-15-7-5-9-17(22)11-15/h5,7,9,11,16,19H,3-4,6,8,10,12-14H2,1-2H3
• InChIKey: NZKWDACZBCHERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.030148 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.3746195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3201022
• LogD (pH = 7.4): 2.3224661
• Log P: 2.3224964
• 摩尔折射率: 104.3636 cm^3

Provided by Chembridge

• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.52