[2-(3-fluorophenyl)ethyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 329913
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: N(Cc1ncccc1)(CC1OCCC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H23FN2O/c20-17-6-3-5-16(13-17)9-11-22(15-19-8-4-12-23-19)14-18-7-1-2-10-21-18/h1-3,5-7,10,13,19H,4,8-9,11-12,14-15H2
• InChIKey: YXKHBRLBFYNQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-fluorophenyl)ethyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [2-(3-fluorophenyl)ethyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 2-(3-fluorophenyl)-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)ethanamine

理论计算性质

JChem

• 摩尔折射率: 89.7603 cm^3
• 极化性: 34.814537 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1614449
• LogD (pH = 7.4): 2.8693628
• Log P: 3.3528674

Provided by Chembridge

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.0