4,5-dimethoxy-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene hydrobromide

• ChemBase编号: 200760
• 分子式: C16H15BrN2O3
• 平均质量: 363.2059
• 单一同位素质量: 362.02660435
• SMILES: c12c(n3c(n1)cccc3)COc1c2cc(c(c1)OC)OC.Br
• Canonical SMILES: COc1cc2OCc3c(c2cc1OC)nc1n3cccc1.Br
• InChI: InChI=1S/C16H14N2O3.BrH/c1-19-13-7-10-12(8-14(13)20-2)21-9-11-16(10)17-15-5-3-4-6-18(11)15;/h3-8H,9H2,1-2H3;1H
• InChIKey: NKWUQKNYAAAZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethoxy-8-oxa-11,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2(7),3,5,12,14,16-heptaene hydrobromide
• IUPAC传统名: 4,5-dimethoxy-8-oxa-11,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2(7),3,5,12,14,16-heptaene hydrobromide

登记号

• PubChem SID: 164256670
• PubChem CID: 52993887

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8615193
• LogD (pH = 7.4): 1.9889281
• Log P: 1.9908397
• 摩尔折射率: 78.5223 cm^3
• 极化性: 31.05719 Å^3
• 极化表面积: 44.99 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

• 成盐信息: HBr
• 分类: Rare Derivatives of Natural Compounds