2-({16,17-dimethoxy-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)-N-(9-ethyl-9H-carbazol-3-yl)acetamide

• ChemBase编号: 217488
• 分子式: C36H28N4O5
• 平均质量: 596.63132
• 单一同位素质量: 596.20597002
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc2c(n(c5c2cccc5)CC)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C36H28N4O5/c1-4-39-27-8-6-5-7-22(27)25-17-20(9-12-28(25)39)38-31(41)19-45-21-10-13-29-26(18-21)23-15-16-37-33-24-11-14-30(43-2)35(44-3)32(24)36(42)40(29)34(23)33/h5-18H,4,19H2,1-3H3,(H,38,41)
• InChIKey: CFYGHMORIFKMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({16,17-dimethoxy-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)-N-(9-ethyl-9H-carbazol-3-yl)acetamide
• IUPAC传统名: 2-({16,17-dimethoxy-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)-N-(9-ethylcarbazol-3-yl)acetamide

登记号

• PubChem SID: 164273398
• PubChem CID: 16407508

理论计算性质

• Acid pKa: 12.48575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.2413588
• LogD (pH = 7.4): 5.24438
• Log P: 5.244422
• 摩尔折射率: 170.7733 cm^3
• 极化性: 70.88068 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7
• 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