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

• ChemBase编号: 672626
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H21N3O4/c23-16-12-20-18(25)22(16)13-17(24)21-10-3-7-19(9-11-21)8-6-14-4-1-2-5-15(14)26-19/h1-2,4-6,8H,3,7,9-13H2,(H,20,25)
• InChIKey: JSJMJALOSKOZNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.996671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34633386
• LogD (pH = 7.4): 0.34632313
• Log P: 0.34633398
• 摩尔折射率: 95.0346 cm^3
• 极化性: 36.259968 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.61
• LOG S: -2.58
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2