5-hydroxy-6-(2-methylprop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase编号: 119688
• 分子式: C22H16N2O2
• 平均质量: 340.37464
• 单一同位素质量: 340.12117776
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)O)ccn4)cccc3
• Canonical SMILES: CC(=C)Cc1c(O)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C22H16N2O2/c1-12(2)11-16-18(25)8-7-17-19(16)15-9-10-23-20-13-5-3-4-6-14(13)22(26)24(17)21(15)20/h3-10,25H,1,11H2,2H3
• InChIKey: IKWYFJUNGMFGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-(2-methylprop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC传统名: 5-hydroxy-6-(2-methylprop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• 别名: 12-hydroxy-13-(2-methylallyl)-8H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-8-one

登记号

• PubChem SID: 162107735
• PubChem CID: 8016479

理论计算性质

• Acid pKa: 8.735447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.142104
• LogD (pH = 7.4): 4.1258755
• Log P: 4.1453934
• 摩尔折射率: 100.5125 cm^3
• 极化性: 42.150154 Å^3
• 极化表面积: 55.12 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