8-(4-methoxyphenyl)-2,5,9-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),10,12-tetraen-6-one

• ChemBase编号: 185425
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: C12=C(Nc3c(NC1c1ccc(cc1)OC)cccc3)CNC2=O
• Canonical SMILES: COc1ccc(cc1)C1Nc2ccccc2NC2=C1C(=O)NC2
• InChI: InChI=1S/C18H17N3O2/c1-23-12-8-6-11(7-9-12)17-16-15(10-19-18(16)22)20-13-4-2-3-5-14(13)21-17/h2-9,17,20-21H,10H2,1H3,(H,19,22)
• InChIKey: DHTAOKLCLVWLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methoxyphenyl)-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one
• IUPAC传统名: 8-(4-methoxyphenyl)-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one

登记号

• PubChem SID: 164241335
• PubChem CID: 2848163

理论计算性质

• Acid pKa: 13.96534
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0698239
• LogD (pH = 7.4): 1.0702742
• Log P: 1.0702801
• 摩尔折射率: 91.8903 cm^3
• 极化性: 33.42862 Å^3
• 极化表面积: 62.39 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

• 分类: Rare Derivatives of Natural Compounds