4-(3,4-dimethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase编号: 204997
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C23H23NO3/c1-14-7-8-16(11-15(14)2)24-12-20-21(26-13-24)10-9-18-17-5-3-4-6-19(17)23(25)27-22(18)20/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: CYZKJWFGAGUDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC传统名: 4-(3,4-dimethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

登记号

• PubChem SID: 164260907
• PubChem CID: 1771584

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5439806
• LogD (pH = 7.4): 5.5439806
• Log P: 5.5439806
• 摩尔折射率: 106.0148 cm^3
• 极化性: 40.22095 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