5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 199110
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: C1(=Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C(=O)NC(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)C(=Cc2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)C(=O)N1
• InChI: InChI=1S/C21H19N3O5/c1-10-13-8-11-4-2-6-24-7-3-5-12(16(11)24)17(13)29-20(27)14(10)9-15-18(25)22-21(28)23-19(15)26/h8-9H,2-7H2,1H3,(H2,22,23,25,26,28)
• InChIKey: RKMHZTVPLHCOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164255020
• PubChem CID: 1754301

理论计算性质

• Acid pKa: 7.8291025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7619628
• LogD (pH = 7.4): 1.6335965
• Log P: 1.7692993
• 摩尔折射率: 105.4595 cm^3
• 极化性: 38.92186 Å^3
• 极化表面积: 104.81 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

• 简要说明: Z/E
• 分类: Derivatives & analogs of Natural Compounds