2-methyl-6-(2,4,6-trimethylphenyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase编号: 205850
• 分子式: C24H25NO3
• 平均质量: 375.4602
• 单一同位素质量: 375.18344367
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(c2c(cc(cc2C)C)C)C1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C24H25NO3/c1-13-8-14(2)21(15(3)9-13)25-11-17-10-20-18-6-5-7-19(18)24(26)28-23(20)16(4)22(17)27-12-25/h8-10H,5-7,11-12H2,1-4H3
• InChIKey: FROJFHVOAKJODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2,4,6-trimethylphenyl)-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC传统名: 2-methyl-6-(2,4,6-trimethylphenyl)-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164261760
• PubChem CID: 1775127

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1262546
• LogD (pH = 7.4): 6.1262546
• Log P: 6.1262546
• 摩尔折射率: 111.4962 cm^3
• 极化性: 41.910515 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