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)acetic acid

• ChemBase编号: 217347
• 分子式: C22H16N2O6
• 平均质量: 404.37224
• 单一同位素质量: 404.10083624
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)O)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)O
• InChI: InChI=1S/C22H16N2O6/c1-28-16-6-4-13-18(21(16)29-2)22(27)24-15-5-3-11(30-10-17(25)26)9-14(15)12-7-8-23-19(13)20(12)24/h3-9H,10H2,1-2H3,(H,25,26)
• InChIKey: XXGXSJUCTJLZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)acetic acid
• IUPAC传统名: ({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)acetic acid

登记号

• PubChem SID: 164273257
• PubChem CID: 8016719

理论计算性质

• Acid pKa: 3.8117218
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.23108858
• LogD (pH = 7.4): -1.2246562
• Log P: 1.5342313
• 摩尔折射率: 105.4365 cm^3
• 极化性: 44.152233 Å^3
• 极化表面积: 99.88 Å^2
• 可自由旋转的化学键: 5
• 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