2-{2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-(pyrazin-2-yl)phenoxy}acetic acid

• ChemBase编号: 837453
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)O)CN1CCN(CCC1)CC
• Canonical SMILES: CCN1CCCN(CC1)Cc1cc(ccc1OCC(=O)O)c1nccnc1
• InChI: InChI=1S/C20H26N4O3/c1-2-23-8-3-9-24(11-10-23)14-17-12-16(18-13-21-6-7-22-18)4-5-19(17)27-15-20(25)26/h4-7,12-13H,2-3,8-11,14-15H2,1H3,(H,25,26)
• InChIKey: ZWFSQEPCHJWKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-(pyrazin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-(pyrazin-2-yl)phenoxyacetic acid
• 别名: {2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-pyrazin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1565049
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7147664
• LogD (pH = 7.4): -1.6399429
• Log P: -1.6387702
• 摩尔折射率: 103.263 cm^3
• 极化性: 41.40619 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.83
• LOG S: -4.68
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7