6-[2-fluoro-6-(propan-2-yloxy)phenyl]-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 625820
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(c2nc(C(=O)N(C)C)ccc2)c(OC(C)C)cccc1F
• Canonical SMILES: CC(Oc1cccc(c1c1cccc(n1)C(=O)N(C)C)F)C
• InChI: InChI=1S/C17H19FN2O2/c1-11(2)22-15-10-5-7-12(18)16(15)13-8-6-9-14(19-13)17(21)20(3)4/h5-11H,1-4H3
• InChIKey: LRHSYMVAFPQFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-fluoro-6-(propan-2-yloxy)phenyl]-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-(2-fluoro-6-isopropoxyphenyl)-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-(2-fluoro-6-isopropoxyphenyl)-N,N-dimethylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2309053
• LogD (pH = 7.4): 3.2309055
• Log P: 3.2309055
• 摩尔折射率: 83.0121 cm^3
• 极化性: 32.757587 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.59
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4