N-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine

• ChemBase编号: 654533
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(c[nH]c1CCCC)CN(C1CC1)Cc1c(OC)cccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(C1CC1)Cc1ccccc1OC
• InChI: InChI=1S/C19H27N3O/c1-3-4-9-19-20-12-16(21-19)14-22(17-10-11-17)13-15-7-5-6-8-18(15)23-2/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: NHHKALOZEMTOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• 别名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(2-methoxybenzyl)cyclopropanamine

理论计算性质

JChem

• 极化性: 36.5552 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.286349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2752533
• LogD (pH = 7.4): 3.487558
• Log P: 3.6227489
• 摩尔折射率: 93.5899 cm^3

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.64