2-(5-fluoropyridin-2-yl)-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 476534
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: C(=O)(c1c(c2ncc(cc2)F)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1ccc(cn1)F
• InChI: InChI=1S/C19H23FN2O2/c1-12(2)22(13(3)4)19(23)18-15(7-6-8-17(18)24-5)16-10-9-14(20)11-21-16/h6-13H,1-5H3
• InChIKey: NOIAEICEONLWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoropyridin-2-yl)-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-(5-fluoropyridin-2-yl)-N,N-diisopropyl-6-methoxybenzamide
• 别名: 2-(5-fluoropyridin-2-yl)-N,N-diisopropyl-6-methoxybenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6184218
• LogD (pH = 7.4): 3.618438
• Log P: 3.6184382
• 摩尔折射率: 92.5515 cm^3
• 极化性: 36.43045 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: 2.35
• LOG S: -3.62
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5