[2-(diethylamino)-2-(furan-2-yl)ethyl][(3,5-difluorophenyl)methyl]amine

• ChemBase编号: 571851
• 分子式: C17H22F2N2O
• 平均质量: 308.3661864
• 单一同位素质量: 308.17001977
• SMILES: c1(C(N(CC)CC)CNCc2cc(cc(c2)F)F)occc1
• Canonical SMILES: CCN(C(c1ccco1)CNCc1cc(F)cc(c1)F)CC
• InChI: InChI=1S/C17H22F2N2O/c1-3-21(4-2)16(17-6-5-7-22-17)12-20-11-13-8-14(18)10-15(19)9-13/h5-10,16,20H,3-4,11-12H2,1-2H3
• InChIKey: YMKSNRWUBIMEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)-2-(furan-2-yl)ethyl][(3,5-difluorophenyl)methyl]amine
• IUPAC传统名: [2-(diethylamino)-2-(furan-2-yl)ethyl][(3,5-difluorophenyl)methyl]amine
• 别名: N~2~-(3,5-difluorobenzyl)-N~1~,N~1~-diethyl-1-(2-furyl)-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.20258673
• LogD (pH = 7.4): 2.024549
• Log P: 3.393746
• 摩尔折射率: 83.9288 cm^3
• 极化性: 32.04646 Å^3
• 极化表面积: 28.41 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: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -3.9
• 极化表面积: 28.41 Å^2
• 可自由旋转的化学键: 8