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

• ChemBase编号: 220537
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(=O)n(cnc1nc1c(c2)COC(C1)(C)C)CC(=C)C
• Canonical SMILES: CC(=C)Cn1cnc2c(c1=O)cc1c(n2)CC(OC1)(C)C
• InChI: InChI=1S/C16H19N3O2/c1-10(2)7-19-9-17-14-12(15(19)20)5-11-8-21-16(3,4)6-13(11)18-14/h5,9H,1,6-8H2,2-4H3
• InChIKey: AFVLGCDYSREJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13,13-dimethyl-6-(2-methylprop-2-en-1-yl)-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-methylprop-2-en-1-yl)-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: 164276447
• PubChem CID: 17572334

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9424531
• LogD (pH = 7.4): 1.9424545
• Log P: 1.9424545
• 摩尔折射率: 82.7533 cm^3
• 极化性: 30.30967 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: Derivatives & analogs of Natural Compounds