16,17-dimethoxy-N-(3-methoxypropyl)-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-nonaene-10-carboxamide

• ChemBase编号: 217385
• 分子式: C25H23N3O5
• 平均质量: 445.46722
• 单一同位素质量: 445.16377085
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCCOC)ccc(c3OC)OC
• Canonical SMILES: COCCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C25H23N3O5/c1-31-12-6-11-26-24(29)17-13-16-14-7-4-5-8-18(14)28-22(16)21(27-17)15-9-10-19(32-2)23(33-3)20(15)25(28)30/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,26,29)
• InChIKey: WLLPORYRBPXYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-N-(3-methoxypropyl)-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-nonaene-10-carboxamide
• IUPAC传统名: 16,17-dimethoxy-N-(3-methoxypropyl)-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-nonaene-10-carboxamide

登记号

• PubChem SID: 164273295
• PubChem CID: 16407433

理论计算性质

• Acid pKa: 15.081833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.264835
• LogD (pH = 7.4): 2.2648351
• Log P: 2.2648351
• 摩尔折射率: 122.4007 cm^3
• 极化性: 50.201168 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 7
• 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