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

• ChemBase编号: 361320
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(C2=CCCN(C2)C)cc(o1)CNC(=O)COc1ccccc1
• Canonical SMILES: CN1CCC=C(C1)c1noc(c1)CNC(=O)COc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-21-9-5-6-14(12-21)17-10-16(24-20-17)11-19-18(22)13-23-15-7-3-2-4-8-15/h2-4,6-8,10H,5,9,11-13H2,1H3,(H,19,22)
• InChIKey: GACNQVXXNKWQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36555004
• LogD (pH = 7.4): 1.2050313
• Log P: 1.4823354
• 摩尔折射率: 92.2965 cm^3
• 极化性: 34.995575 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.6
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6