1-butyl-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: 201282
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: C1(=Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C(=O)N(C(=O)NC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)NC(=O)C(=Cc2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)C1=O
• InChI: InChI=1S/C25H27N3O5/c1-3-4-11-28-23(30)19(22(29)26-25(28)32)13-18-14(2)17-12-15-7-5-9-27-10-6-8-16(20(15)27)21(17)33-24(18)31/h12-13H,3-11H2,1-2H3,(H,26,29,32)
• InChIKey: OXNILVZGXRXCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-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: 1-butyl-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: 164257192
• PubChem CID: 3365602

理论计算性质

• Acid pKa: 8.083754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3104274
• LogD (pH = 7.4): 3.2360747
• Log P: 3.3168743
• 摩尔折射率: 124.2298 cm^3
• 极化性: 46.25186 Å^3
• 极化表面积: 96.02 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

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