2-({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-nonaen-5-yl}oxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase编号: 217493
• 分子式: C28H25N5O5
• 平均质量: 511.5286
• 单一同位素质量: 511.18556893
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCn1cncc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCCn1cncc1
• InChI: InChI=1S/C28H25N5O5/c1-36-22-7-5-19-24(27(22)37-2)28(35)33-21-6-4-17(14-20(21)18-8-10-31-25(19)26(18)33)38-15-23(34)30-9-3-12-32-13-11-29-16-32/h4-8,10-11,13-14,16H,3,9,12,15H2,1-2H3,(H,30,34)
• InChIKey: PNGKPYWCGMIZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({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-nonaen-5-yl}oxy)-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-({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-nonaen-5-yl}oxy)-N-[3-(imidazol-1-yl)propyl]acetamide

登记号

• PubChem SID: 164273403
• PubChem CID: 16407511

理论计算性质

• Acid pKa: 14.91065
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9597168
• LogD (pH = 7.4): 1.4269122
• Log P: 1.4956163
• 摩尔折射率: 138.9613 cm^3
• 极化性: 56.790287 Å^3
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 9
• 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