prop-2-en-1-yl N-(9-oxo-6-{[(prop-2-en-1-yloxy)carbonyl]amino}-9,10-dihydroacridin-3-yl)carbamate

• ChemBase编号: 162151
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: c12c(cc(cc1)NC(=O)OCC=C)[nH]c1c(c2=O)ccc(c1)NC(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)Nc1ccc2c(c1)[nH]c1c(c2=O)ccc(c1)NC(=O)OCC=C
• InChI: InChI=1S/C21H19N3O5/c1-3-9-28-20(26)22-13-5-7-15-17(11-13)24-18-12-14(6-8-16(18)19(15)25)23-21(27)29-10-4-2/h3-8,11-12H,1-2,9-10H2,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: HPEVEHIOZFNEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl N-(9-oxo-6-{[(prop-2-en-1-yloxy)carbonyl]amino}-9,10-dihydroacridin-3-yl)carbamate
• IUPAC传统名: prop-2-en-1-yl N-(9-oxo-6-{[(prop-2-en-1-yloxy)carbonyl]amino}-10H-acridin-3-yl)carbamate
• 别名: 2,7-Bis(alloxycarbonylamino)-9(10H)acridine

登记号

• CAS号: 887353-18-6
• PubChem SID: 162256286
• PubChem CID: 5007250

理论计算性质

• Acid pKa: 12.400419
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.3757815
• LogD (pH = 7.4): 5.3757815
• Log P: 5.3757815
• 摩尔折射率: 110.3603 cm^3
• 极化性: 40.432983 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; Ethyl Acetate
• 外观: Pale Yellow Solid
• 熔点: >300°C dec.