1-methyl-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: 201533
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: C1(=Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C(=O)N(C(=O)NC1=O)C
• Canonical SMILES: CN1C(=O)NC(=O)C(=Cc2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)C1=O
• InChI: InChI=1S/C22H21N3O5/c1-11-14-9-12-5-3-7-25-8-4-6-13(17(12)25)18(14)30-21(28)15(11)10-16-19(26)23-22(29)24(2)20(16)27/h9-10H,3-8H2,1-2H3,(H,23,26,29)
• InChIKey: XRCKIUMZQDXNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-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-methyl-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: 164257443
• PubChem CID: 5214077

理论计算性质

• Acid pKa: 8.090581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9865458
• LogD (pH = 7.4): 1.9133235
• Log P: 1.9929754
• 摩尔折射率: 110.3562 cm^3
• 极化性: 40.752728 Å^3
• 极化表面积: 96.02 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