N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-fluoro-6-methoxybenzamide

• ChemBase编号: 830173
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(=O)NCc2c(nccc2)N(CC)CC)c(F)cccc1OC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1c(F)cccc1OC)CC
• InChI: InChI=1S/C18H22FN3O2/c1-4-22(5-2)17-13(8-7-11-20-17)12-21-18(23)16-14(19)9-6-10-15(16)24-3/h6-11H,4-5,12H2,1-3H3,(H,21,23)
• InChIKey: YKKHBASOXWCKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-fluoro-6-methoxybenzamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-fluoro-6-methoxybenzamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-fluoro-6-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 12.461847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.253703
• LogD (pH = 7.4): 2.9307923
• Log P: 2.9555109
• 摩尔折射率: 93.4077 cm^3
• 极化性: 34.395565 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7