16,17-dimethoxy-10-(4-methylpiperazine-1-carbonyl)-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: 217189
• 分子式: C26H24N4O4
• 平均质量: 456.49316
• 单一同位素质量: 456.17975527
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(CC1)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C26H24N4O4/c1-28-10-12-29(13-11-28)25(31)18-14-17-15-6-4-5-7-19(15)30-23(17)22(27-18)16-8-9-20(33-2)24(34-3)21(16)26(30)32/h4-9,14H,10-13H2,1-3H3
• InChIKey: VXDCGCKJKFHDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-10-(4-methylpiperazine-1-carbonyl)-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-10-(4-methylpiperazine-1-carbonyl)-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: 164273099
• PubChem CID: 16407296

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1214433
• LogD (pH = 7.4): 2.247697
• Log P: 2.3226464
• 摩尔折射率: 127.4386 cm^3
• 极化性: 52.163876 Å^3
• 极化表面积: 76.9 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