ethyl 4-{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: 216821
• 分子式: C26H22N4O4
• 平均质量: 454.47728
• 单一同位素质量: 454.1641052
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(C(=O)OCC)CC1)cccc3
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C26H22N4O4/c1-2-34-26(33)29-13-11-28(12-14-29)25(32)20-15-19-16-7-5-6-10-21(16)30-23(19)22(27-20)17-8-3-4-9-18(17)24(30)31/h3-10,15H,2,11-14H2,1H3
• InChIKey: DFHBGRXWIPLDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{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-{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: 164272731
• PubChem CID: 16407015

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8409824
• LogD (pH = 7.4): 2.8409824
• Log P: 2.8409824
• 摩尔折射率: 125.1556 cm^3
• 极化性: 51.17022 Å^3
• 极化表面积: 84.74 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