6,7,16-trimethoxy-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: 186758
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: N12C(=O)c3c(C1c1c(c4c([nH]1)ccc(c4)OC)CC2)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCN3C(c1[nH]2)c1ccc(c(c1C3=O)OC)OC
• InChI: InChI=1S/C21H20N2O4/c1-25-11-4-6-15-14(10-11)12-8-9-23-19(18(12)22-15)13-5-7-16(26-2)20(27-3)17(13)21(23)24/h4-7,10,19,22H,8-9H2,1-3H3
• InChIKey: DGLAYKYJOBXNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7,16-trimethoxy-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: 6,7,16-trimethoxy-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: 164242668
• PubChem CID: 3840759

理论计算性质

• Acid pKa: 14.41032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3923435
• LogD (pH = 7.4): 2.3923435
• Log P: 2.3923435
• 摩尔折射率: 101.4304 cm^3
• 极化性: 39.56415 Å^3
• 极化表面积: 63.79 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: Rare Derivatives of Natural Compounds