N-(2,4-difluorophenyl)spiro[azepane-4,2'-chromene]-1-carboxamide

• ChemBase编号: 730634
• 分子式: C21H20F2N2O2
• 平均质量: 370.3925064
• 单一同位素质量: 370.14928433
• SMILES: C(=O)(N1CCC2(Oc3c(C=C2)cccc3)CCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H20F2N2O2/c22-16-6-7-18(17(23)14-16)24-20(26)25-12-3-9-21(11-13-25)10-8-15-4-1-2-5-19(15)27-21/h1-2,4-8,10,14H,3,9,11-13H2,(H,24,26)
• InChIKey: USSLGIFKLIOAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)spiro[azepane-4,2'-chromene]-1-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)spiro[azepane-4,2'-chromene]-1-carboxamide
• 别名: N-(2,4-difluorophenyl)-1H-spiro[azepane-4,2'-chromene]-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.529676
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.064652
• LogD (pH = 7.4): 4.0646214
• Log P: 4.0646524
• 摩尔折射率: 101.2155 cm^3
• 极化性: 37.22972 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1