methyl 16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxylate

• ChemBase编号: 217465
• 分子式: C22H16N2O5
• 平均质量: 388.37284
• 单一同位素质量: 388.10592162
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)OC)ccc(c3OC)OC
• Canonical SMILES: COC(=O)c1nc2c3ccc(c(c3c(=O)n3c2c(c1)c1ccccc31)OC)OC
• InChI: InChI=1S/C22H16N2O5/c1-27-16-9-8-12-17(20(16)28-2)21(25)24-15-7-5-4-6-11(15)13-10-14(22(26)29-3)23-18(12)19(13)24/h4-10H,1-3H3
• InChIKey: QMOOGRLOGHKXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 16,17-dimethoxy-19-oxo-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-nonaene-10-carboxylate
• IUPAC传统名: methyl 16,17-dimethoxy-19-oxo-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-nonaene-10-carboxylate

登记号

• PubChem SID: 164273375
• PubChem CID: 8016778

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.98101
• LogD (pH = 7.4): 2.9810114
• Log P: 2.9810114
• 摩尔折射率: 104.542 cm^3
• 极化性: 43.7397 Å^3
• 极化表面积: 79.65 Å^2
• 可自由旋转的化学键: 4
• 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