6,7-dimethoxy-12-(thiophen-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: 213209
• 分子式: C24H20N2O3S
• 平均质量: 416.4922
• 单一同位素质量: 416.11946351
• SMILES: N12C(=O)c3c(C1c1c(C(C2)c2sccc2)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2c2[nH]c3c(c2C(C1)c1cccs1)cccc3
• InChI: InChI=1S/C24H20N2O3S/c1-28-17-10-9-14-20(23(17)29-2)24(27)26-12-15(18-8-5-11-30-18)19-13-6-3-4-7-16(13)25-21(19)22(14)26/h3-11,15,22,25H,12H2,1-2H3
• InChIKey: MBTYOUHHAPXLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-12-(thiophen-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-(thiophen-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: 164269119
• PubChem CID: 4966815

理论计算性质

• Acid pKa: 14.016735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.961673
• LogD (pH = 7.4): 3.9616728
• Log P: 3.961673
• 摩尔折射率: 116.4789 cm^3
• 极化性: 45.29032 Å^3
• 极化表面积: 54.56 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