1-(2-fluorophenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]cyclopropane-1-carboxamide

• ChemBase编号: 735761
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: C1(C(=O)NC(Cc2ncccc2C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CC(NC(=O)C1(CC1)c1ccccc1F)Cc1ncccc1C
• InChI: InChI=1S/C19H21FN2O/c1-13-6-5-11-21-17(13)12-14(2)22-18(23)19(9-10-19)15-7-3-4-8-16(15)20/h3-8,11,14H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: BPYWWIJGWWEASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.316509
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4317021
• LogD (pH = 7.4): 3.55907
• Log P: 3.5609858
• 摩尔折射率: 87.6671 cm^3
• 极化性: 33.804504 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.34
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5