4-methyl-N-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 550782
• 分子式: C15H14F4N2O3
• 平均质量: 346.2768728
• 单一同位素质量: 346.0940552
• SMILES: C1(OC(Oc2c1cc(NC(=O)N1CC=C(CC1)C)cc2)(F)F)(F)F
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F
• InChI: InChI=1S/C15H14F4N2O3/c1-9-4-6-21(7-5-9)13(22)20-10-2-3-12-11(8-10)14(16,17)24-15(18,19)23-12/h2-4,8H,5-7H2,1H3,(H,20,22)
• InChIKey: PHLLSIMDDJBNDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-(2,2,4,4-tetrafluoro-4H-1,3-benzodioxin-6-yl)-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1100407
• LogD (pH = 7.4): 4.11004
• Log P: 4.1100407
• 摩尔折射率: 76.2835 cm^3
• 极化性: 28.196568 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.09
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1