4-[2-methyl-6-(propan-2-yl)phenyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase编号: 206296
• 分子式: C25H27NO3
• 平均质量: 389.48678
• 单一同位素质量: 389.19909373
• SMILES: c12c3CN(c4c(C(C)C)cccc4C)COc3ccc2c2c(c(=O)o1)CCCC2
• Canonical SMILES: CC(c1cccc(c1N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3)C)C
• InChI: InChI=1S/C25H27NO3/c1-15(2)17-10-6-7-16(3)23(17)26-13-21-22(28-14-26)12-11-19-18-8-4-5-9-20(18)25(27)29-24(19)21/h6-7,10-12,15H,4-5,8-9,13-14H2,1-3H3
• InChIKey: MRJTXTDZANPJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(propan-2-yl)phenyl]-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-(2-isopropyl-6-methylphenyl)-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: 164262206
• PubChem CID: 1807370

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2755685
• LogD (pH = 7.4): 6.2755685
• Log P: 6.2755685
• 摩尔折射率: 115.1644 cm^3
• 极化性: 43.906876 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