N-(2-methoxyethyl)-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: 227690
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C24H24N4O3/c1-31-15-12-25-21(29)11-14-27-20-9-5-3-6-16(20)17-10-13-28-23(22(17)27)26-19-8-4-2-7-18(19)24(28)30/h2-9H,10-15H2,1H3,(H,25,29)
• InChIKey: PIHXNHMLEIZINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-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-methoxyethyl)-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: 164283600
• PubChem CID: 71754812

理论计算性质

• Acid pKa: 15.227923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.218197
• LogD (pH = 7.4): 2.2183704
• Log P: 2.2183726
• 摩尔折射率: 120.6738 cm^3
• 极化性: 45.665154 Å^3
• 极化表面积: 75.93 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