10-(4-ethylpiperazine-1-carbonyl)-16,17-dimethoxy-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: 217102
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)CC)ccc(c3OC)OC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C27H26N4O4/c1-4-29-11-13-30(14-12-29)26(32)19-15-18-16-7-5-6-8-20(16)31-24(18)23(28-19)17-9-10-21(34-2)25(35-3)22(17)27(31)33/h5-10,15H,4,11-14H2,1-3H3
• InChIKey: COZSRJRNODXIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(4-ethylpiperazine-1-carbonyl)-16,17-dimethoxy-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: 10-(4-ethylpiperazine-1-carbonyl)-16,17-dimethoxy-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: 164273012
• PubChem CID: 16407229

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2303185
• LogD (pH = 7.4): 2.550917
• Log P: 2.6794543
• 摩尔折射率: 132.1872 cm^3
• 极化性: 54.00934 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 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