5-fluoro-N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 378858
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: C(=O)(c1c(ccc(c1)F)C)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc(F)ccc1C)C)C
• InChI: InChI=1S/C18H21FN2O/c1-12-7-8-20-16(9-12)10-14(3)21(4)18(22)17-11-15(19)6-5-13(17)2/h5-9,11,14H,10H2,1-4H3
• InChIKey: IQATYHVLGUJGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 5-fluoro-N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 5-fluoro-N,2-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4853833
• LogD (pH = 7.4): 3.6794448
• Log P: 3.6826434
• 摩尔折射率: 86.2803 cm^3
• 极化性: 32.399685 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.42
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4