N-({1-[(4-fluorophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 319731
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)NCC2=CCN(Cc3ccc(F)cc3)CC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(=CC1)CNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H22FN3O2/c1-13-18(14(2)25-22-13)19(24)21-11-15-7-9-23(10-8-15)12-16-3-5-17(20)6-4-16/h3-7H,8-12H2,1-2H3,(H,21,24)
• InChIKey: QWDBJGRAFLHQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-fluorophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{[1-(4-fluorobenzyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.33868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27228302
• LogD (pH = 7.4): 1.4379638
• Log P: 1.9259027
• 摩尔折射率: 96.9334 cm^3
• 极化性: 35.395615 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.27
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5