N-[(3-fluoro-2-methoxyphenyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 557217
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(c(F)ccc1)OC
• Canonical SMILES: COc1c(cccc1F)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C16H20FN3O/c1-19-9-8-18-15(19)11-20(13-6-7-13)10-12-4-3-5-14(17)16(12)21-2/h3-5,8-9,13H,6-7,10-11H2,1-2H3
• InChIKey: VHKUEEYJGMXJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-2-methoxyphenyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3-fluoro-2-methoxyphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-(3-fluoro-2-methoxybenzyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5017583
• LogD (pH = 7.4): 2.238631
• Log P: 2.2680833
• 摩尔折射率: 80.2826 cm^3
• 极化性: 30.674017 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.23
• LOG S: -2.21
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6