5-hydroxy-6-(prop-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: 119687
• 分子式: C21H14N2O2
• 平均质量: 326.34806
• 单一同位素质量: 326.1055277
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)O)ccn4)cccc3
• Canonical SMILES: C=CCc1c(O)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C21H14N2O2/c1-2-5-14-17(24)9-8-16-18(14)15-10-11-22-19-12-6-3-4-7-13(12)21(25)23(16)20(15)19/h2-4,6-11,24H,1,5H2
• InChIKey: VRTRJTRWCVPOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-(prop-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-(prop-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: 13-allyl-12-hydroxy-8H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-8-one

登记号

• PubChem SID: 162107734
• PubChem CID: 8022419

理论计算性质

• Acid pKa: 8.738002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8987443
• LogD (pH = 7.4): 3.882626
• Log P: 3.9020321
• 摩尔折射率: 96.2305 cm^3
• 极化性: 40.30345 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