2-(3-{[4-(dimethylamino)azepan-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 528298
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(Cc2cc(OCCO)ccc2)CCC(N(C)C)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C17H28N2O2/c1-18(2)16-6-4-9-19(10-8-16)14-15-5-3-7-17(13-15)21-12-11-20/h3,5,7,13,16,20H,4,6,8-12,14H2,1-2H3
• InChIKey: MGILBBJMGUNBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(dimethylamino)azepan-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[4-(dimethylamino)azepan-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[4-(dimethylamino)azepan-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.10218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8456717
• LogD (pH = 7.4): -1.5068849
• Log P: 1.6110381
• 摩尔折射率: 87.4519 cm^3
• 极化性: 34.209797 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.43
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6