1-(4-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 460740
• 分子式: C21H19FN2O
• 平均质量: 334.3867632
• 单一同位素质量: 334.14814146
• SMILES: C1(C(=O)N(Cc2c3c(cncc3)ccc2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H19FN2O/c1-24(14-16-4-2-3-15-13-23-12-9-19(15)16)20(25)21(10-11-21)17-5-7-18(22)8-6-17/h2-9,12-13H,10-11,14H2,1H3
• InChIKey: UHBVLTFREBMMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylcyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-(5-isoquinolinylmethyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4160757
• LogD (pH = 7.4): 3.5240386
• Log P: 3.5256577
• 摩尔折射率: 95.3768 cm^3
• 极化性: 37.7116 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.82
• LOG S: -4.05
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4