N-(2-hydroxyethyl)-2-{[6-(2-methylprop-2-en-1-yl)-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: 218831
• 分子式: C26H23N3O4
• 平均质量: 441.47852
• 单一同位素质量: 441.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCCO)ccn4)cccc3
• Canonical SMILES: OCCNC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C26H23N3O4/c1-15(2)13-19-21(33-14-22(31)27-11-12-30)8-7-20-23(19)18-9-10-28-24-16-5-3-4-6-17(16)26(32)29(20)25(18)24/h3-10,30H,1,11-14H2,2H3,(H,27,31)
• InChIKey: LAFAJCWCLRLRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-{[6-(2-methylprop-2-en-1-yl)-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-hydroxyethyl)-2-{[6-(2-methylprop-2-en-1-yl)-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: 164274741
• PubChem CID: 16408777

理论计算性质

• Acid pKa: 14.89969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4930303
• LogD (pH = 7.4): 2.4958658
• Log P: 2.495902
• 摩尔折射率: 124.0906 cm^3
• 极化性: 51.29126 Å^3
• 极化表面积: 93.45 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