6-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 223482
• 分子式: C22H20N2O6
• 平均质量: 408.404
• 单一同位素质量: 408.13213637
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc2NC(=O)COc2cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C22H20N2O6/c1-24-6-5-12-8-18-22(30-11-29-18)21(27-2)14(12)9-16(24)20(26)13-3-4-17-15(7-13)23-19(25)10-28-17/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,23,25)
• InChIKey: UURKHOIKADRCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2,4-dihydro-1,4-benzoxazin-3-one

登记号

• PubChem SID: 164279392
• PubChem CID: 49652258

理论计算性质

• Acid pKa: 11.478286
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8336042
• LogD (pH = 7.4): 1.8368573
• Log P: 1.8369339
• 摩尔折射率: 110.878 cm^3
• 极化性: 41.048256 Å^3
• 极化表面积: 86.33 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