N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 216874
• 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)NCc1cc2c(OCO2)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H23N3O7/c1-36-23-8-5-19-26(29(23)37-2)30(35)33-21-6-4-17(12-20(21)18-9-10-31-27(19)28(18)33)38-14-25(34)32-13-16-3-7-22-24(11-16)40-15-39-22/h3-12H,13-15H2,1-2H3,(H,32,34)
• InChIKey: DQPIEIJWPZJWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164272784
• PubChem CID: 16407050

理论计算性质

• Acid pKa: 13.781281
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.8733728
• LogD (pH = 7.4): 2.8763974
• Log P: 2.8764362
• 摩尔折射率: 142.5349 cm^3
• 极化性: 58.747505 Å^3
• 极化表面积: 110.14 Å^2
• 可自由旋转的化学键: 7
• 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