N-(9-ethyl-9H-carbazol-3-yl)-2-({19-oxo-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-5-yl}oxy)acetamide

• ChemBase编号: 217086
• 分子式: C34H24N4O3
• 平均质量: 536.57936
• 单一同位素质量: 536.18484065
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc2c(n(c5c2cccc5)CC)cc1)ccn4)cccc3
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C34H24N4O3/c1-2-37-28-10-6-5-7-22(28)26-17-20(11-13-29(26)37)36-31(39)19-41-21-12-14-30-27(18-21)24-15-16-35-32-23-8-3-4-9-25(23)34(40)38(30)33(24)32/h3-18H,2,19H2,1H3,(H,36,39)
• InChIKey: JXEWTXNGUMJFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9-ethyl-9H-carbazol-3-yl)-2-({19-oxo-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-5-yl}oxy)acetamide
• IUPAC传统名: N-(9-ethylcarbazol-3-yl)-2-({19-oxo-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-5-yl}oxy)acetamide

登记号

• PubChem SID: 164272996
• PubChem CID: 16407215

理论计算性质

• Acid pKa: 12.48575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.556909
• LogD (pH = 7.4): 5.559725
• Log P: 5.5597644
• 摩尔折射率: 157.8469 cm^3
• 极化性: 65.95504 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds