methyl 2-{11,13-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetate

• ChemBase编号: 222619
• 分子式: C14H13N3O4
• 平均质量: 287.27072
• 单一同位素质量: 287.09060591
• SMILES: c12c(c3c(o2)nc(cc3C)C)ncn(c1=O)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc2c(c1=O)oc1c2c(C)cc(n1)C
• InChI: InChI=1S/C14H13N3O4/c1-7-4-8(2)16-13-10(7)11-12(21-13)14(19)17(6-15-11)5-9(18)20-3/h4,6H,5H2,1-3H3
• InChIKey: COJOHFKOLCLPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{11,13-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetate
• IUPAC传统名: methyl 2-{11,13-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetate

登记号

• PubChem SID: 164278529
• PubChem CID: 39378299

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4459997
• LogD (pH = 7.4): 0.4460009
• Log P: 0.44600093
• 摩尔折射率: 74.7968 cm^3
• 极化性: 27.720425 Å^3
• 极化表面积: 85.0 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