16,17-dimethoxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-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: 216826
• 分子式: C32H28N4O5
• 平均质量: 548.58852
• 单一同位素质量: 548.20597002
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)N1CCN(CC1)c1ccccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C32H28N4O5/c1-39-26-11-9-23-28(31(26)40-2)32(38)36-25-10-8-21(18-24(25)22-12-13-33-29(23)30(22)36)41-19-27(37)35-16-14-34(15-17-35)20-6-4-3-5-7-20/h3-13,18H,14-17,19H2,1-2H3
• InChIKey: OEWKFGBHEDTOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-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: 16,17-dimethoxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-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: 164272736
• PubChem CID: 16407019

理论计算性质

• Acid pKa: 16.562805
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4839375
• LogD (pH = 7.4): 3.4905608
• Log P: 3.4906454
• 摩尔折射率: 153.6007 cm^3
• 极化性: 62.252197 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 6
• 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