[2-(azepan-1-yl)ethyl][(2,5-difluorophenyl)methyl]ethylamine

• ChemBase编号: 836165
• 分子式: C17H26F2N2
• 平均质量: 296.3985464
• 单一同位素质量: 296.20640528
• SMILES: c1(c(ccc(c1)F)F)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1cc(F)ccc1F)CCN1CCCCCC1
• InChI: InChI=1S/C17H26F2N2/c1-2-20(11-12-21-9-5-3-4-6-10-21)14-15-13-16(18)7-8-17(15)19/h7-8,13H,2-6,9-12,14H2,1H3
• InChIKey: BFMHCULOLVZEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl][(2,5-difluorophenyl)methyl]ethylamine
• IUPAC传统名: [2-(azepan-1-yl)ethyl][(2,5-difluorophenyl)methyl]ethylamine
• 别名: (2-azepan-1-ylethyl)(2,5-difluorobenzyl)ethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43021968
• LogD (pH = 7.4): 1.6565347
• Log P: 3.8704338
• 摩尔折射率: 84.5442 cm^3
• 极化性: 32.208828 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.1
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6