({4-[(dimethylamino)methyl]phenyl}methyl)(methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 344843
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(oc(cc1)CN(Cc1ccc(CN(C)C)cc1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)Cc1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H30N2O2/c1-22(2)14-17-7-9-18(10-8-17)15-23(3)16-19-11-12-21(25-19)20-6-4-5-13-24-20/h7-12,20H,4-6,13-16H2,1-3H3
• InChIKey: HCJSFUZIMOMQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]phenyl}methyl)(methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]phenyl}methyl)(methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: 1-{4-[(dimethylamino)methyl]phenyl}-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.105446
• LogD (pH = 7.4): 1.2520232
• Log P: 3.3466702
• 摩尔折射率: 103.4037 cm^3
• 极化性: 40.060215 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.5
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7