N-[(3-{1-[(4-fluorophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}-1,2-oxazol-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 488281
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: n1c(C2=CCCN(C2)Cc2ccc(F)cc2)cc(o1)CN(C(=O)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCC=C(C1)c1noc(c1)CN(C(=O)C)C
• InChI: InChI=1S/C19H22FN3O2/c1-14(24)22(2)13-18-10-19(21-25-18)16-4-3-9-23(12-16)11-15-5-7-17(20)8-6-15/h4-8,10H,3,9,11-13H2,1-2H3
• InChIKey: CKEFWJBLOFVLOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 96.0601 cm^3
• 极化性: 35.82182 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2923163
• LogD (pH = 7.4): 1.8178626
• Log P: 2.056283

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.04