ethyl 4-{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-nonaene-10-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 217132
• 分子式: C28H26N4O6
• 平均质量: 514.52924
• 单一同位素质量: 514.18523457
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(C(=O)OCC)CC1)ccc(c3OC)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C28H26N4O6/c1-4-38-28(35)31-13-11-30(12-14-31)26(33)19-15-18-16-7-5-6-8-20(16)32-24(18)23(29-19)17-9-10-21(36-2)25(37-3)22(17)27(32)34/h5-10,15H,4,11-14H2,1-3H3
• InChIKey: ZXNYUNWMTILEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{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-nonaene-10-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{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-nonaene-10-carbonyl}piperazine-1-carboxylate

登记号

• PubChem SID: 164273042
• PubChem CID: 16407253

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5256398
• LogD (pH = 7.4): 2.52564
• Log P: 2.52564
• 摩尔折射率: 138.082 cm^3
• 极化性: 56.189983 Å^3
• 极化表面积: 103.2 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