5-[(3-oxobutan-2-yl)oxy]-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: 217555
• 分子式: C22H16N2O3
• 平均质量: 356.37404
• 单一同位素质量: 356.11609238
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)C)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C22H16N2O3/c1-12(25)13(2)27-14-7-8-19-18(11-14)16-9-10-23-20-15-5-3-4-6-17(15)22(26)24(19)21(16)20/h3-11,13H,1-2H3
• InChIKey: BZQZNTDIZVKYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-oxobutan-2-yl)oxy]-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-[(3-oxobutan-2-yl)oxy]-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

登记号

• PubChem SID: 164273465
• PubChem CID: 16407557

理论计算性质

• Acid pKa: 18.15562
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3228827
• LogD (pH = 7.4): 3.3256927
• Log P: 3.3257284
• 摩尔折射率: 100.5551 cm^3
• 极化性: 42.455513 Å^3
• 极化表面积: 61.19 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: Derivatives & analogs of Natural Compounds