[(5-ethylfuran-2-yl)methyl]({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 742176
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(N2CCN(CCC2)C)c(CNCc2oc(cc2)CC)cccn1
• Canonical SMILES: CCc1ccc(o1)CNCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C19H28N4O/c1-3-17-7-8-18(24-17)15-20-14-16-6-4-9-21-19(16)23-11-5-10-22(2)12-13-23/h4,6-9,20H,3,5,10-15H2,1-2H3
• InChIKey: MYZLQKMUENNNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylfuran-2-yl)methyl]({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(5-ethylfuran-2-yl)methyl]({[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl})amine
• 别名: 1-(5-ethyl-2-furyl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1158736
• LogD (pH = 7.4): 1.141341
• Log P: 2.4303064
• 摩尔折射率: 99.4839 cm^3
• 极化性: 37.688496 Å^3
• 极化表面积: 44.54 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.76
• 极化表面积: 44.54 Å^2
• 可自由旋转的化学键: 5