N-[cyclopropyl(pyridin-2-yl)methyl]-3-[(4-fluorophenyl)formamido]-N-methylpropanamide

• ChemBase编号: 778034
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N(C(=O)CCNC(=O)c1ccc(cc1)F)(C(C1CC1)c1ncccc1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N(C(c1ccccn1)C1CC1)C
• InChI: InChI=1S/C20H22FN3O2/c1-24(19(14-5-6-14)17-4-2-3-12-22-17)18(25)11-13-23-20(26)15-7-9-16(21)10-8-15/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3,(H,23,26)
• InChIKey: UAGGZOLMZYCENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-3-[(4-fluorophenyl)formamido]-N-methylpropanamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-3-[(4-fluorophenyl)formamido]-N-methylpropanamide
• 别名: N-{3-[[cyclopropyl(pyridin-2-yl)methyl](methyl)amino]-3-oxopropyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1124384
• LogD (pH = 7.4): 2.126296
• Log P: 2.1264758
• 摩尔折射率: 96.2699 cm^3
• 极化性: 36.74181 Å^3
• 极化表面积: 62.3 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: 1.98
• LOG S: -2.18
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7