(5E)-1-tert-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: 194634
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: N1(C(=O)/C(=C/c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C(=O)NC1=O)C(C)(C)C
• Canonical SMILES: O=C1NC(=O)N(C(=O)/C/1=C/c1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1)C(C)(C)C
• InChI: InChI=1S/C25H27N3O5/c1-13-16-11-14-7-5-9-27-10-6-8-15(19(14)27)20(16)33-23(31)17(13)12-18-21(29)26-24(32)28(22(18)30)25(2,3)4/h11-12H,5-10H2,1-4H3,(H,26,29,32)/b18-12+
• InChIKey: GGUMEARDDSFIEN-LDADJPATSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-1-tert-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: (5E)-1-tert-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: 164250544
• PubChem CID: 1748277

理论计算性质

• Acid pKa: 8.071514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.040456
• LogD (pH = 7.4): 2.9640396
• Log P: 3.0469348
• 摩尔折射率: 124.1618 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: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds