ethyl({[4-(1H-imidazol-1-yl)phenyl]methyl})(oxan-4-ylmethyl)amine

• ChemBase编号: 661345
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1(cncc1)c1ccc(CN(CC2CCOCC2)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)n1cncc1)CC1CCOCC1
• InChI: InChI=1S/C18H25N3O/c1-2-20(14-17-7-11-22-12-8-17)13-16-3-5-18(6-4-16)21-10-9-19-15-21/h3-6,9-10,15,17H,2,7-8,11-14H2,1H3
• InChIKey: RTADAZMODUHWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[4-(1H-imidazol-1-yl)phenyl]methyl})(oxan-4-ylmethyl)amine
• IUPAC传统名: ethyl({[4-(imidazol-1-yl)phenyl]methyl})(oxan-4-ylmethyl)amine
• 别名: N-[4-(1H-imidazol-1-yl)benzyl]-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): -1.480694
• LogD (pH = 7.4): -0.25511086
• Log P: 2.4564018
• 摩尔折射率: 100.5912 cm^3
• 极化性: 35.501205 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: 2.71
• LOG S: -2.69
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6