2-methyl-6-[2-methyl-6-(propan-2-yl)phenyl]-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: 206973
• 分子式: C25H27NO3
• 平均质量: 389.48678
• 单一同位素质量: 389.19909373
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(c2c(C(C)C)cccc2C)C1
• Canonical SMILES: CC(c1cccc(c1N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2)C)C
• InChI: InChI=1S/C25H27NO3/c1-14(2)18-8-5-7-15(3)22(18)26-12-17-11-21-19-9-6-10-20(19)25(27)29-24(21)16(4)23(17)28-13-26/h5,7-8,11,14H,6,9-10,12-13H2,1-4H3
• InChIKey: QVSBKOWVVNLBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-methyl-6-(propan-2-yl)phenyl]-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: 6-(2-isopropyl-6-methylphenyl)-2-methyl-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: 164262883
• PubChem CID: 1777702

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.344421
• LogD (pH = 7.4): 6.344421
• Log P: 6.344421
• 摩尔折射率: 115.6046 cm^3
• 极化性: 43.830856 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 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