4-({8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}amino)butanoic acid

• ChemBase编号: 16411
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: c12c(c3c(o2)cccc3)ncnc1NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNc1ncnc2c1oc1c2cccc1
• InChI: InChI=1S/C14H13N3O3/c18-11(19)6-3-7-15-14-13-12(16-8-17-14)9-4-1-2-5-10(9)20-13/h1-2,4-5,8H,3,6-7H2,(H,18,19)(H,15,16,17)
• InChIKey: CUVFYOAMVDJFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}amino)butanoic acid
• IUPAC传统名: 4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-ylamino}butanoic acid
• 别名: 4-(Benzo[4,5]furo[3,2-d]pyrimidin-4-ylamino)-butyric acid

登记号

• MDL号: MFCD00652928
• PubChem SID: 160979718
• PubChem CID: 2004693

理论计算性质

• Log P: 1.68448
• 摩尔折射率: 73.5654 cm^3
• 极化性: 29.45988 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.580017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7154047
• LogD (pH = 7.4): -1.0594226

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false