16-methoxy-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: 186423
• 分子式: C19H16N2O2
• 平均质量: 304.34254
• 单一同位素质量: 304.12117776
• SMILES: N12C(c3c(c4c([nH]3)ccc(c4)OC)CC2)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CCN3C(c1[nH]2)c1ccccc1C3=O
• InChI: InChI=1S/C19H16N2O2/c1-23-11-6-7-16-15(10-11)12-8-9-21-18(17(12)20-16)13-4-2-3-5-14(13)19(21)22/h2-7,10,18,20H,8-9H2,1H3
• InChIKey: DWHIPRRZWKTEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-methoxy-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: 16-methoxy-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: 164242333
• PubChem CID: 3436174

理论计算性质

• Acid pKa: 14.438123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.707686
• LogD (pH = 7.4): 2.707686
• Log P: 2.7076862
• 摩尔折射率: 88.504 cm^3
• 极化性: 34.5409 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 1
• 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