4-({[2-(diethylamino)-2-(furan-2-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 746433
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: c1(C(N(CC)CC)CNCc2ccc(cc2)O)occc1
• Canonical SMILES: CCN(C(c1ccco1)CNCc1ccc(cc1)O)CC
• InChI: InChI=1S/C17H24N2O2/c1-3-19(4-2)16(17-6-5-11-21-17)13-18-12-14-7-9-15(20)10-8-14/h5-11,16,18,20H,3-4,12-13H2,1-2H3
• InChIKey: CNUNWBKGWHLEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(diethylamino)-2-(furan-2-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 4-({[2-(diethylamino)-2-(furan-2-yl)ethyl]amino}methyl)phenol
• 别名: 4-({[2-(diethylamino)-2-(2-furyl)ethyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.638487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.95185876
• LogD (pH = 7.4): 1.1399169
• Log P: 2.3596592
• 摩尔折射率: 85.4769 cm^3
• 极化性: 33.335613 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -2.36
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 8