4-(3,4-dimethylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase编号: 207743
• 分子式: C22H21NO3
• 平均质量: 347.40704
• 单一同位素质量: 347.15214354
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCC3
• InChI: InChI=1S/C22H21NO3/c1-13-6-7-15(10-14(13)2)23-11-19-20(25-12-23)9-8-17-16-4-3-5-18(16)22(24)26-21(17)19/h6-10H,3-5,11-12H2,1-2H3
• InChIKey: NHCMPSHDJPGSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC传统名: 4-(3,4-dimethylphenyl)-6,17-dioxa-4-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164263653
• PubChem CID: 1780770

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.099412
• LogD (pH = 7.4): 5.099412
• Log P: 5.099412
• 摩尔折射率: 101.4138 cm^3
• 极化性: 38.37825 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds