N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 583903
• 分子式: C17H19F2NO4
• 平均质量: 339.3338664
• 单一同位素质量: 339.12821453
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C17H19F2NO4/c1-23-12-5-4-10(14(18)15(12)19)9-20-16(22)11-8-13(21)24-17(11)6-2-3-7-17/h4-5,11H,2-3,6-9H2,1H3,(H,20,22)
• InChIKey: MZQURBYHYANXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.77758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.075613
• LogD (pH = 7.4): 2.0756128
• Log P: 2.075613
• 摩尔折射率: 80.9243 cm^3
• 极化性: 31.290415 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.56
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4