N-[3-(dimethylamino)propyl]-2-({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: 217108
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCN(C)C)ccn4)cccc3
• Canonical SMILES: CN(CCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C25H24N4O3/c1-28(2)13-5-11-26-22(30)15-32-16-8-9-21-20(14-16)18-10-12-27-23-17-6-3-4-7-19(17)25(31)29(21)24(18)23/h3-4,6-10,12,14H,5,11,13,15H2,1-2H3,(H,26,30)
• InChIKey: QCQCNYWBBDYBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-2-({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-[3-(dimethylamino)propyl]-2-({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: 164273018
• PubChem CID: 16407235

理论计算性质

• Acid pKa: 15.174276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4040312
• LogD (pH = 7.4): 0.029987268
• Log P: 1.9226764
• 摩尔折射率: 122.1135 cm^3
• 极化性: 50.62293 Å^3
• 极化表面积: 76.46 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