10-[4-(furan-2-carbonyl)piperazine-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: 217242
• 分子式: C30H24N4O6
• 平均质量: 536.53476
• 单一同位素质量: 536.16958451
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(C(=O)c2occc2)CC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C30H24N4O6/c1-38-22-10-9-18-24(27(22)39-2)30(37)34-21-7-4-3-6-17(21)19-16-20(31-25(18)26(19)34)28(35)32-11-13-33(14-12-32)29(36)23-8-5-15-40-23/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: PJUMHAOZGLVUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(furan-2-carbonyl)piperazine-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-(furan-2-carbonyl)piperazine-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: 164273152
• PubChem CID: 16407337

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4639618
• LogD (pH = 7.4): 2.4639618
• Log P: 2.4639618
• 摩尔折射率: 144.7712 cm^3
• 极化性: 58.06214 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 4
• 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