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

• ChemBase编号: 856541
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: c1(C(=O)NC(CC2=CCCN(C2)CCCF)C)c(onc1C)C
• Canonical SMILES: FCCCN1CCC=C(C1)CC(NC(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C17H26FN3O2/c1-12(19-17(22)16-13(2)20-23-14(16)3)10-15-6-4-8-21(11-15)9-5-7-18/h6,12H,4-5,7-11H2,1-3H3,(H,19,22)
• InChIKey: JVCGZSXEAAPPIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.459927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1680992
• LogD (pH = 7.4): -0.56746227
• Log P: 1.0249134
• 摩尔折射率: 90.7438 cm^3
• 极化性: 33.21945 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.15
• LOG S: -3.4
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6