12-ethyl-11-oxo-9-oxa-1,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-2(10),3,5,7,12,14(19),15,17-octaen-12-ium perchlorate

• ChemBase编号: 212545
• 分子式: C19H15ClN2O6
• 平均质量: 402.7852
• 单一同位素质量: 402.06186389
• SMILES: [n+]1(c2n(c3c(c1=O)oc1c3cccc1)Cc1c2cccc1)CC.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC[n+]1c2c3ccccc3Cn2c2c(c1=O)oc1c2cccc1
• InChI: InChI=1S/C19H15N2O2.ClHO4/c1-2-20-18-13-8-4-3-7-12(13)11-21(18)16-14-9-5-6-10-15(14)23-17(16)19(20)22;2-1(3,4)5/h3-10H,2,11H2,1H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: AZZGRKLOCQXBGL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 12-ethyl-11-oxo-9-oxa-1,12-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-2(10),3,5,7,12,14(19),15,17-octaen-12-ium perchlorate
• IUPAC传统名: 12-ethyl-11-oxo-9-oxa-1,12-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-2(10),3,5,7,12,14(19),15,17-octaen-12-ium perchlorate

登记号

• PubChem SID: 164268455
• PubChem CID: 19154540

理论计算性质

• Acid pKa: 13.404514
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.36037797
• LogD (pH = 7.4): -0.36037645
• Log P: -0.360378
• 摩尔折射率: 89.5803 cm^3
• 极化性: 34.240334 Å^3
• 极化表面积: 36.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: ClO4-
• 分类: Derivatives & analogs of Natural Compounds