3-amino-13,13-dimethyl-8-(4-methylphenyl)-12-oxa-4,6,8-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraen-9-one

• ChemBase编号: 218197
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(=O)n(c3c(c1CC(OC2)(C)C)c(ncn3)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(=O)c2COC(Cc2c2c1ncnc2N)(C)C
• InChI: InChI=1S/C19H20N4O2/c1-11-4-6-12(7-5-11)23-17-15(16(20)21-10-22-17)13-8-19(2,3)25-9-14(13)18(23)24/h4-7,10H,8-9H2,1-3H3,(H2,20,21,22)
• InChIKey: FTEIGBABEARWNI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274107
• PubChem CID: 16408175

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.349388
• LogD (pH = 7.4): 2.3499787
• Log P: 2.3499863
• 摩尔折射率: 97.696 cm^3
• 极化性: 36.01638 Å^3
• 极化表面积: 81.34 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