N-(4-fluoro-2-methylphenyl)-2-[(4-methoxy-4-methylpentan-2-yl)amino]acetamide

• ChemBase编号: 512323
• 分子式: C16H25FN2O2
• 平均质量: 296.3803032
• 单一同位素质量: 296.19000627
• SMILES: N(c1c(cc(cc1)F)C)C(=O)CNC(CC(OC)(C)C)C
• Canonical SMILES: COC(CC(NCC(=O)Nc1ccc(cc1C)F)C)(C)C
• InChI: InChI=1S/C16H25FN2O2/c1-11-8-13(17)6-7-14(11)19-15(20)10-18-12(2)9-16(3,4)21-5/h6-8,12,18H,9-10H2,1-5H3,(H,19,20)
• InChIKey: JOMMRXFHGSTTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-[(4-methoxy-4-methylpentan-2-yl)amino]acetamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-[(4-methoxy-4-methylpentan-2-yl)amino]acetamide
• 别名: N-(4-fluoro-2-methylphenyl)-2-[(3-methoxy-1,3-dimethylbutyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.864902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40789863
• LogD (pH = 7.4): 1.2030156
• Log P: 2.502241
• 摩尔折射率: 83.6976 cm^3
• 极化性: 31.743656 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.33
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7