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

• ChemBase编号: 530861
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c12Cc3c(OCc2ncnc1NCCCO)cccc3
• Canonical SMILES: OCCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C15H17N3O2/c19-7-3-6-16-15-12-8-11-4-1-2-5-14(11)20-9-13(12)17-10-18-15/h1-2,4-5,10,19H,3,6-9H2,(H,16,17,18)
• InChIKey: METWCALFTSVUBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9330635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2453442
• LogD (pH = 7.4): 1.2535452
• Log P: 1.2536508
• 摩尔折射率: 78.6201 cm^3
• 极化性: 28.963827 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.19
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4