1-{spiro[azepane-4,2'-chromene]-1-yl}-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 450288
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C21H21N5O3/c27-20(14-28-19-7-6-18-23-22-15-26(18)24-19)25-12-3-9-21(11-13-25)10-8-16-4-1-2-5-17(16)29-21/h1-2,4-8,10,15H,3,9,11-14H2
• InChIKey: AYJVJZSYNIVATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{spiro[azepane-4,2'-chromene]-1-yl}-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-{spiro[azepane-4,2'-chromene]-1-yl}-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 1-[([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]spiro[azepane-4,2'-chromene]

理论计算性质

JChem

• Acid pKa: 16.524267
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.702137
• LogD (pH = 7.4): 1.702185
• Log P: 1.7021856
• 摩尔折射率: 119.8583 cm^3
• 极化性: 40.488354 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.7
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3