1-(2-fluorophenyl)-N-(2-hydroxyethyl)-2,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 381250
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1n(ccn1)C)CCO)c1c(F)cccc1
• Canonical SMILES: OCCN(C(=O)C1(CC1(C)C)c1ccccc1F)Cc1nccn1C
• InChI: InChI=1S/C19H24FN3O2/c1-18(2)13-19(18,14-6-4-5-7-15(14)20)17(25)23(10-11-24)12-16-21-8-9-22(16)3/h4-9,24H,10-13H2,1-3H3
• InChIKey: UFPNBKDLGJIJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-(2-hydroxyethyl)-2,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-(2-hydroxyethyl)-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-(2-hydroxyethyl)-2,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2804933
• LogD (pH = 7.4): 1.811521
• Log P: 1.82919
• 摩尔折射率: 93.578 cm^3
• 极化性: 35.845795 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6