2-methyl-6-[(3,4,5-trimethoxyphenyl)methyl]-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: 207784
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2COc3c(C2)cc2c(c3C)oc(=O)c3c2CCC3)cc(c1OC)OC
• InChI: InChI=1S/C25H27NO6/c1-14-22-16(10-19-17-6-5-7-18(17)25(27)32-23(14)19)12-26(13-31-22)11-15-8-20(28-2)24(30-4)21(9-15)29-3/h8-10H,5-7,11-13H2,1-4H3
• InChIKey: CKHOBTXLVDKNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(3,4,5-trimethoxyphenyl)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
• IUPAC传统名: 2-methyl-6-[(3,4,5-trimethoxyphenyl)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: 164263694
• PubChem CID: 1780854

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.927727
• LogD (pH = 7.4): 3.9460905
• Log P: 3.9463296
• 摩尔折射率: 119.8763 cm^3
• 极化性: 46.410778 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds