14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene-2,17-dione

• ChemBase编号: 185715
• 分子式: C17H13NO5
• 平均质量: 311.28882
• 单一同位素质量: 311.07937252
• SMILES: N12C(=O)c3c(C1Oc1c(C2=O)cccc1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2Oc2c(C1=O)cccc2
• InChI: InChI=1S/C17H13NO5/c1-21-12-8-7-10-13(14(12)22-2)16(20)18-15(19)9-5-3-4-6-11(9)23-17(10)18/h3-8,17H,1-2H3
• InChIKey: VWQMRWRRICVJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3(8),4,6,11,13,15-hexaene-2,17-dione
• IUPAC传统名: 14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3(8),4,6,11,13,15-hexaene-2,17-dione

登记号

• PubChem SID: 164241625
• PubChem CID: 3756550

理论计算性质

• Acid pKa: 14.56931
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3229115
• LogD (pH = 7.4): 2.3229115
• Log P: 2.3229115
• 摩尔折射率: 80.9823 cm^3
• 极化性: 30.600613 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: mezoDiastereomers
• 分类: Derivatives & analogs of Natural Compounds