prop-2-en-1-yl 9-oxo-2,10,14,21-tetraazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate

• ChemBase编号: 193087
• 分子式: C21H14N4O3
• 平均质量: 370.36086
• 单一同位素质量: 370.10659033
• SMILES: n12c(c(c3c1nc1c(n3)cccc1)C(=O)OCC=C)[nH]c(=O)c1c2cccc1
• Canonical SMILES: C=CCOC(=O)c1c2[nH]c(=O)c3c(n2c2c1nc1ccccc1n2)cccc3
• InChI: InChI=1S/C21H14N4O3/c1-2-11-28-21(27)16-17-19(23-14-9-5-4-8-13(14)22-17)25-15-10-6-3-7-12(15)20(26)24-18(16)25/h2-10H,1,11H2,(H,24,26)
• InChIKey: WUGZRGKTGYDEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 9-oxo-2,10,14,21-tetraazapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^5,^2^0]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate
• IUPAC传统名: prop-2-en-1-yl 9-oxo-2,10,14,21-tetraazapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^5,^2^0]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate

登记号

• PubChem SID: 164248997
• PubChem CID: 5579935

理论计算性质

• Acid pKa: 9.728701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1521745
• LogD (pH = 7.4): 4.150216
• Log P: 4.1522
• 摩尔折射率: 113.0279 cm^3
• 极化性: 41.048187 Å^3
• 极化表面积: 86.11 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