7-fluoro-N,3-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 550049
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)cccc2F)CCc1ccccn1
• InChI: InChI=1S/C18H17FN2O2/c1-12-14-7-5-8-15(19)17(14)23-16(12)18(22)21(2)11-9-13-6-3-4-10-20-13/h3-8,10H,9,11H2,1-2H3
• InChIKey: RXAKKSCFQUMVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,3-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-N,3-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-N,3-dimethyl-N-[2-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7877986
• LogD (pH = 7.4): 2.831187
• Log P: 2.8317714
• 摩尔折射率: 85.5389 cm^3
• 极化性: 33.186665 Å^3
• 极化表面积: 46.34 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: 2.47
• LOG S: -3.86
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4