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

• ChemBase编号: 731814
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(nnc1)CCC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CCc1nncn1C
• InChI: InChI=1S/C20H24N4O2/c1-23-15-21-22-18(23)7-8-19(25)24-13-4-10-20(12-14-24)11-9-16-5-2-3-6-17(16)26-20/h2-3,5-6,9,11,15H,4,7-8,10,12-14H2,1H3
• InChIKey: RCBKFYORNASFOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1606487
• LogD (pH = 7.4): 1.1608206
• Log P: 1.1608227
• 摩尔折射率: 102.4669 cm^3
• 极化性: 38.136295 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.17
• LOG S: -3.23
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3