2-methyl-6-(4-methylphenyl)-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: 207346
• 分子式: C22H21NO3
• 平均质量: 347.40704
• 单一同位素质量: 347.15214354
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H21NO3/c1-13-6-8-16(9-7-13)23-11-15-10-19-17-4-3-5-18(17)22(24)26-21(19)14(2)20(15)25-12-23/h6-10H,3-5,11-12H2,1-2H3
• InChIKey: DLIWIFULGWKWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(4-methylphenyl)-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-(4-methylphenyl)-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: 164263256
• PubChem CID: 1779456

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: 38.38044 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