N-(2-hydroxyethyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

• ChemBase编号: 227871
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C23H22N4O3/c28-14-11-24-20(29)10-13-26-19-8-4-2-5-15(19)16-9-12-27-22(21(16)26)25-18-7-3-1-6-17(18)23(27)30/h1-8,28H,9-14H2,(H,24,29)
• InChIKey: RWCCEAXUMPXMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

登记号

• PubChem SID: 164283781
• PubChem CID: 71754989

理论计算性质

• Acid pKa: 15.033215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5750706
• LogD (pH = 7.4): 1.575244
• Log P: 1.5752462
• 摩尔折射率: 115.9226 cm^3
• 极化性: 43.750546 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 5
• 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