2-(2-chloro-4-fluorophenyl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide

• ChemBase编号: 434147
• 分子式: C17H21ClFNO3
• 平均质量: 341.8049432
• 单一同位素质量: 341.11939944
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H21ClFNO3/c18-15-10-13(19)2-1-12(15)9-16(21)20-14-3-6-23-17(11-14)4-7-22-8-5-17/h1-2,10,14H,3-9,11H2,(H,20,21)
• InChIKey: GFOFIFFJJPODSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-1,9-dioxaspiro[5.5]undec-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.749579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.620615
• LogD (pH = 7.4): 1.6206149
• Log P: 1.6206151
• 摩尔折射率: 85.9463 cm^3
• 极化性: 33.341408 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.14
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3