16,17-dimethoxy-N-(2-methoxyethyl)-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: 217335
• 分子式: C24H21N3O5
• 平均质量: 431.44064
• 单一同位素质量: 431.14812079
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCOC)ccc(c3OC)OC
• Canonical SMILES: COCCNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccc(c(c1c3=O)OC)OC
• InChI: InChI=1S/C24H21N3O5/c1-30-11-10-25-23(28)16-12-15-13-6-4-5-7-17(13)27-21(15)20(26-16)14-8-9-18(31-2)22(32-3)19(14)24(27)29/h4-9,12H,10-11H2,1-3H3,(H,25,28)
• InChIKey: IYIDAVQFLUKADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16,17-dimethoxy-N-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 164273245
• PubChem CID: 16407396

理论计算性质

• Acid pKa: 15.051338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2048752
• LogD (pH = 7.4): 2.2048752
• Log P: 2.2048752
• 摩尔折射率: 117.5353 cm^3
• 极化性: 48.356606 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6
• 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