16-amino-4,6-dimethyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13(18),14,16-tetraene-3,5-dione

• ChemBase编号: 216211
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c12c(n(c(=O)n(c1=O)C)C)OCC1C2c2c(OC1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)C1C(CO2)COc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C16H17N3O4/c1-18-14(20)13-12-8(7-23-15(13)19(2)16(18)21)6-22-11-4-3-9(17)5-10(11)12/h3-5,8,12H,6-7,17H2,1-2H3
• InChIKey: KTIHGMHJGBNFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-amino-4,6-dimethyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraene-3,5-dione
• IUPAC传统名: 16-amino-4,6-dimethyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraene-3,5-dione

登记号

• PubChem SID: 164272121
• PubChem CID: 16406637

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.049079813
• LogD (pH = 7.4): 0.12898888
• Log P: 0.13011022
• 摩尔折射率: 92.8663 cm^3
• 极化性: 31.305965 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 0
• 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