5-hydroxy-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase编号: 216873
• 分子式: C20H14N2O4
• 平均质量: 346.33616
• 单一同位素质量: 346.09535694
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)O)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nccc3c2c1ccc(c2)O
• InChI: InChI=1S/C20H14N2O4/c1-25-15-6-4-12-16(19(15)26-2)20(24)22-14-5-3-10(23)9-13(14)11-7-8-21-17(12)18(11)22/h3-9,23H,1-2H3
• InChIKey: PBTXUPOGDOSLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC传统名: 5-hydroxy-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

登记号

• PubChem SID: 164272783
• PubChem CID: 8016395

理论计算性质

• Acid pKa: 9.423402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4848256
• LogD (pH = 7.4): 2.4840083
• Log P: 2.488119
• 摩尔折射率: 94.8696 cm^3
• 极化性: 39.931587 Å^3
• 极化表面积: 73.58 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

• 分类: Derivatives & analogs of Natural Compounds