4-(2-oxo-2-{spiro[azepane-4,2'-chromene]-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 390535
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C20H21N3O4/c24-17-12-15(19(26)22-21-17)13-18(25)23-10-3-7-20(9-11-23)8-6-14-4-1-2-5-16(14)27-20/h1-2,4-6,8,12H,3,7,9-11,13H2,(H,21,24)(H,22,26)
• InChIKey: TVLFXGWZSVXQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-2-{spiro[azepane-4,2'-chromene]-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-(2-oxo-2-{spiro[azepane-4,2'-chromene]-1-yl}ethyl)-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-oxo-2-(1H-spiro[azepane-4,2'-chromen]-1-yl)ethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.210668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40080428
• LogD (pH = 7.4): 0.40021738
• Log P: 0.40081188
• 摩尔折射率: 100.2821 cm^3
• 极化性: 37.847916 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 2