ethyl(oxan-4-ylmethyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 594407
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1(n(ccn1)CCC)CN(CC1CCOCC1)CC
• Canonical SMILES: CCCn1ccnc1CN(CC1CCOCC1)CC
• InChI: InChI=1S/C15H27N3O/c1-3-8-18-9-7-16-15(18)13-17(4-2)12-14-5-10-19-11-6-14/h7,9,14H,3-6,8,10-13H2,1-2H3
• InChIKey: YRPLSKRXMALUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(oxan-4-ylmethyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ethyl(oxan-4-ylmethyl)[(1-propylimidazol-2-yl)methyl]amine
• 别名: N-[(1-propyl-1H-imidazol-2-yl)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.75589097
• LogD (pH = 7.4): 0.92718464
• Log P: 1.7509402
• 摩尔折射率: 79.0939 cm^3
• 极化性: 30.648083 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.74
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7