methyl 2-({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-nonaen-5-yl}oxy)acetate

• ChemBase编号: 217314
• 分子式: C23H18N2O6
• 平均质量: 418.39882
• 单一同位素质量: 418.11648631
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C23H18N2O6/c1-28-17-7-5-14-19(22(17)30-3)23(27)25-16-6-4-12(31-11-18(26)29-2)10-15(16)13-8-9-24-20(14)21(13)25/h4-10H,11H2,1-3H3
• InChIKey: CDRAFANCTANWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({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-nonaen-5-yl}oxy)acetate
• IUPAC传统名: methyl 2-({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-nonaen-5-yl}oxy)acetate

登记号

• PubChem SID: 164273224
• PubChem CID: 16407383

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2548366
• LogD (pH = 7.4): 2.2578516
• Log P: 2.2578902
• 摩尔折射率: 110.2056 cm^3
• 极化性: 46.25314 Å^3
• 极化表面积: 88.88 Å^2
• 可自由旋转的化学键: 6
• 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