1-[1-(2-fluorophenyl)cyclopropaneamido]cyclopentane-1-carboxamide

• ChemBase编号: 728821
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: C1(C(=O)NC2(C(=O)N)CCCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1F)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C16H19FN2O2/c17-12-6-2-1-5-11(12)15(9-10-15)14(21)19-16(13(18)20)7-3-4-8-16/h1-2,5-6H,3-4,7-10H2,(H2,18,20)(H,19,21)
• InChIKey: DBOBKHSYFVAAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)cyclopropaneamido]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[1-(2-fluorophenyl)cyclopropaneamido]cyclopentane-1-carboxamide
• 别名: 1-({[1-(2-fluorophenyl)cyclopropyl]carbonyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.327203
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0595932
• LogD (pH = 7.4): 2.0595484
• Log P: 2.059594
• 摩尔折射率: 75.934 cm^3
• 极化性: 29.395876 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.73
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 4