1,3-dimethyl-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: 187651
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: C1(=Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: CN1C(=O)N(C)C(=O)C(=Cc2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)C1=O
• InChI: InChI=1S/C23H23N3O5/c1-12-15-10-13-6-4-8-26-9-5-7-14(18(13)26)19(15)31-22(29)16(12)11-17-20(27)24(2)23(30)25(3)21(17)28/h10-11H,4-9H2,1-3H3
• InChIKey: FHJWRSMAGWNFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-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: 1,3-dimethyl-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: 164243561
• PubChem CID: 1765274

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2113223
• LogD (pH = 7.4): 2.216584
• Log P: 2.2166514
• 摩尔折射率: 115.2529 cm^3
• 极化性: 42.584763 Å^3
• 极化表面积: 87.23 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

• 分类: Derivatives & analogs of Natural Compounds