[2-(diethylamino)-2-(furan-2-yl)ethyl][(3-fluoro-4-methoxyphenyl)methyl]amine

• ChemBase编号: 669082
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: c1(C(N(CC)CC)CNCc2cc(c(cc2)OC)F)occc1
• Canonical SMILES: CCN(C(c1ccco1)CNCc1ccc(c(c1)F)OC)CC
• InChI: InChI=1S/C18H25FN2O2/c1-4-21(5-2)16(18-7-6-10-23-18)13-20-12-14-8-9-17(22-3)15(19)11-14/h6-11,16,20H,4-5,12-13H2,1-3H3
• InChIKey: HHIRBQFGBLNNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)-2-(furan-2-yl)ethyl][(3-fluoro-4-methoxyphenyl)methyl]amine
• IUPAC传统名: [2-(diethylamino)-2-(furan-2-yl)ethyl][(3-fluoro-4-methoxyphenyl)methyl]amine
• 别名: N~1~,N~1~-diethyl-N~2~-(3-fluoro-4-methoxybenzyl)-1-(2-furyl)-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5819904
• LogD (pH = 7.4): 1.6021556
• Log P: 3.0933726
• 摩尔折射率: 90.1756 cm^3
• 极化性: 34.892536 Å^3
• 极化表面积: 37.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.74
• 极化表面积: 37.64 Å^2
• 可自由旋转的化学键: 9