16,17-dimethoxy-3-thia-1,11-diazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2(9),4(8),13,15,17-pentaene-10,19-dione

• ChemBase编号: 186124
• 分子式: C18H16N2O4S
• 平均质量: 356.39564
• 单一同位素质量: 356.083078
• SMILES: N12c3c(C(=O)NC1c1c(C2=O)c(c(cc1)OC)OC)c1c(s3)CCC1
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2NC(=O)c2c1sc1c2CCC1
• InChI: InChI=1S/C18H16N2O4S/c1-23-10-7-6-9-12(14(10)24-2)17(22)20-15(9)19-16(21)13-8-4-3-5-11(8)25-18(13)20/h6-7,15H,3-5H2,1-2H3,(H,19,21)
• InChIKey: NXKUBQYRHVGHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-3-thia-1,11-diazapentacyclo[10.7.0.0^2,^9.0^4,^8.0^1^3,^1^8]nonadeca-2(9),4(8),13,15,17-pentaene-10,19-dione
• IUPAC传统名: 16,17-dimethoxy-3-thia-1,11-diazapentacyclo[10.7.0.0^2,^9.0^4,^8.0^1^3,^1^8]nonadeca-2(9),4(8),13,15,17-pentaene-10,19-dione

登记号

• PubChem SID: 164242034
• PubChem CID: 3807819

理论计算性质

• Acid pKa: 10.191757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.680306
• LogD (pH = 7.4): 2.679693
• Log P: 2.6803138
• 摩尔折射率: 92.0171 cm^3
• 极化性: 34.585415 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 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