13,13-dimethyl-6-(2-phenylethyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,8-tetraen-7-one

• ChemBase编号: 219899
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(ncn(c1=O)CCc1ccccc1)nc1c(c2)COC(C1)(C)C
• Canonical SMILES: O=c1n(CCc2ccccc2)cnc2c1cc1COC(Cc1n2)(C)C
• InChI: InChI=1S/C20H21N3O2/c1-20(2)11-17-15(12-25-20)10-16-18(22-17)21-13-23(19(16)24)9-8-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: ZLROHNDWVJJHOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275809
• PubChem CID: 17571771

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.980976
• LogD (pH = 7.4): 2.9809775
• Log P: 2.9809775
• 摩尔折射率: 98.6762 cm^3
• 极化性: 36.453144 Å^3
• 极化表面积: 54.79 Å^2
• 可自由旋转的化学键: 3
• 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