4-benzyl-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,5,8-tetraen-7-one

• ChemBase编号: 184735
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12c(c(=O)ncn1Cc1ccccc1)cc1c(n2)CC(OC1)(C)C
• Canonical SMILES: O=c1ncn(c2c1cc1COC(Cc1n2)(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-19(2)9-16-14(11-24-19)8-15-17(21-16)22(12-20-18(15)23)10-13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
• InChIKey: JOGFZPDOVVJSND-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240645
• PubChem CID: 928768

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.356115
• LogD (pH = 7.4): 2.3578286
• Log P: 2.3578506
• 摩尔折射率: 92.8259 cm^3
• 极化性: 34.81512 Å^3
• 极化表面积: 54.79 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