4-fluoro-3-methoxy-N-methyl-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 830525
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: C(=O)(c1cc(c(cc1)F)OC)N(CCc1ccncc1)C
• Canonical SMILES: COc1cc(ccc1F)C(=O)N(CCc1ccncc1)C
• InChI: InChI=1S/C16H17FN2O2/c1-19(10-7-12-5-8-18-9-6-12)16(20)13-3-4-14(17)15(11-13)21-2/h3-6,8-9,11H,7,10H2,1-2H3
• InChIKey: MOWDOPSDJYDRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-methoxy-N-methyl-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-fluoro-3-methoxy-N-methyl-N-[2-(pyridin-4-yl)ethyl]benzamide
• 别名: 4-fluoro-3-methoxy-N-methyl-N-(2-pyridin-4-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9354382
• LogD (pH = 7.4): 2.0499947
• Log P: 2.0517309
• 摩尔折射率: 78.8201 cm^3
• 极化性: 29.570572 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.6
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5