6-[5-chloro-2-(propan-2-yloxy)phenyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 454206
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: c1(c(OC(C)C)ccc(c1)Cl)c1ncc(C(=O)N(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1c1ccc(cn1)C(=O)N(C)C)Cl)C
• InChI: InChI=1S/C17H19ClN2O2/c1-11(2)22-16-8-6-13(18)9-14(16)15-7-5-12(10-19-15)17(21)20(3)4/h5-11H,1-4H3
• InChIKey: JLECGLRWHSMXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-chloro-2-(propan-2-yloxy)phenyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-(5-chloro-2-isopropoxyphenyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-(5-chloro-2-isopropoxyphenyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3061929
• LogD (pH = 7.4): 3.3063953
• Log P: 3.306398
• 摩尔折射率: 87.9725 cm^3
• 极化性: 34.95527 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: 2.26
• LOG S: -3.46
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4