6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase编号: 213573
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: N12C(=O)c3c(C1c1c(C(c4oc(cc4)C)C2)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2c2[nH]c3c(c2C(C1)c1ccc(o1)C)cccc3
• InChI: InChI=1S/C25H22N2O4/c1-13-8-10-18(31-13)16-12-27-23(22-20(16)14-6-4-5-7-17(14)26-22)15-9-11-19(29-2)24(30-3)21(15)25(27)28/h4-11,16,23,26H,12H2,1-3H3
• InChIKey: ASWRFPZKDMGSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC传统名: 6,7-dimethoxy-12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

登记号

• PubChem SID: 164269483
• PubChem CID: 4868490

理论计算性质

• Acid pKa: 14.002541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.194249
• LogD (pH = 7.4): 3.1942487
• Log P: 3.194249
• 摩尔折射率: 117.1296 cm^3
• 极化性: 45.268715 Å^3
• 极化表面积: 67.7 Å^2
• 可自由旋转的化学键: 3
• 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