N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)cyclopropanamine

• ChemBase编号: 603251
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H25N3O/c1-15(2)14-23-18-7-5-4-6-16(18)12-22(17-8-9-17)13-19-20-10-11-21(19)3/h4-7,10-11,17H,1,8-9,12-14H2,2-3H3
• InChIKey: JLMPNVPXBLURTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2407613
• LogD (pH = 7.4): 3.0579717
• Log P: 3.0999925
• 摩尔折射率: 93.5109 cm^3
• 极化性: 36.315132 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.06
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8