3-imino-13,13-dimethyl-8-phenyl-12-oxa-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),5-trien-9-one

• ChemBase编号: 191715
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12c(c3c(c(=O)n1c1ccccc1)COC(C3)(C)C)c(=N)[nH]cn2
• Canonical SMILES: N=c1[nH]cnc2c1c1CC(C)(C)OCc1c(=O)n2c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-18(2)8-12-13(9-24-18)17(23)22(11-6-4-3-5-7-11)16-14(12)15(19)20-10-21-16/h3-7,10H,8-9H2,1-2H3,(H2,19,20,21)
• InChIKey: KZICYUDNJKDUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-imino-13,13-dimethyl-8-phenyl-12-oxa-4,6,8-triazatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2(7),5-trien-9-one
• IUPAC传统名: 3-imino-13,13-dimethyl-8-phenyl-12-oxa-4,6,8-triazatricyclo[8.4.0.0^2,^7]tetradeca-1(10),2(7),5-trien-9-one

登记号

• PubChem SID: 164247625
• PubChem CID: 905923

理论计算性质

• Acid pKa: 10.565327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29893994
• LogD (pH = 7.4): 1.0225514
• Log P: 1.1757618
• 摩尔折射率: 110.5498 cm^3
• 极化性: 34.23744 Å^3
• 极化表面积: 77.78 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: Rare Derivatives of Natural Compounds