N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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)acetamide

• ChemBase编号: 217155
• 分子式: C30H23N3O7
• 平均质量: 537.51952
• 单一同位素质量: 537.15360009
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc2c(OCCO2)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H23N3O7/c1-36-23-8-5-19-26(29(23)37-2)30(35)33-21-6-4-17(14-20(21)18-9-10-31-27(19)28(18)33)40-15-25(34)32-16-3-7-22-24(13-16)39-12-11-38-22/h3-10,13-14H,11-12,15H2,1-2H3,(H,32,34)
• InChIKey: WTGCLMINRRTJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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)acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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)acetamide

登记号

• PubChem SID: 164273065
• PubChem CID: 16407271

理论计算性质

• Acid pKa: 12.605522
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.0563674
• LogD (pH = 7.4): 3.0593894
• Log P: 3.0594306
• 摩尔折射率: 144.6712 cm^3
• 极化性: 58.741077 Å^3
• 极化表面积: 110.14 Å^2
• 可自由旋转的化学键: 6
• 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