3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one

• ChemBase编号: 577444
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H24N4O2/c1-15-21-18(23-22-15)7-8-19(25)24-13-4-10-20(12-14-24)11-9-16-5-2-3-6-17(16)26-20/h2-3,5-6,9,11H,4,7-8,10,12-14H2,1H3,(H,21,22,23)
• InChIKey: FCISRQGQNJQCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• 别名: 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]spiro[azepane-4,2'-chromene]

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2089417
• LogD (pH = 7.4): 2.2019649
• Log P: 2.2097366
• 摩尔折射率: 101.8851 cm^3
• 极化性: 38.128735 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.96
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3