2-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethan-1-ol

• ChemBase编号: 539290
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12Cc3c(OCc2ncnc1NCCO)cccc3
• Canonical SMILES: OCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C14H15N3O2/c18-6-5-15-14-11-7-10-3-1-2-4-13(10)19-8-12(11)16-9-17-14/h1-4,9,18H,5-8H2,(H,15,16,17)
• InChIKey: LGDHUSAWRLIFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}ethanol
• 别名: 2-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-ylamino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1857436
• LogD (pH = 7.4): 1.19359
• Log P: 1.193691
• 摩尔折射率: 73.7547 cm^3
• 极化性: 27.125422 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.41
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 3