3-[(4-fluorophenyl)formamido]-N-[1-(methoxymethyl)cyclopropyl]-N-methylpropanamide

• ChemBase编号: 845409
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: C1(N(C(=O)CCNC(=O)c2ccc(cc2)F)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)N(C(=O)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H21FN2O3/c1-19(16(8-9-16)11-22-2)14(20)7-10-18-15(21)12-3-5-13(17)6-4-12/h3-6H,7-11H2,1-2H3,(H,18,21)
• InChIKey: RDGYBLREFRKQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[1-(methoxymethyl)cyclopropyl]-N-methylpropanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[1-(methoxymethyl)cyclopropyl]-N-methylpropanamide
• 别名: 4-fluoro-N-{3-[[1-(methoxymethyl)cyclopropyl](methyl)amino]-3-oxopropyl}benzamide

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): 0.88802713
• LogD (pH = 7.4): 0.88802737
• Log P: 0.8880274
• 摩尔折射率: 80.7934 cm^3
• 极化性: 30.635216 Å^3
• 极化表面积: 58.64 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: 1.77
• LOG S: -2.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7