N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 865511
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1oc(c(c1C)CCCNC(=O)C(c1cc(F)ccc1)N(C)C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCCc1c(C)noc1C)N(C)C
• InChI: InChI=1S/C18H24FN3O2/c1-12-16(13(2)24-21-12)9-6-10-20-18(23)17(22(3)4)14-7-5-8-15(19)11-14/h5,7-8,11,17H,6,9-10H2,1-4H3,(H,20,23)
• InChIKey: PDVYPEJVKYNCHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.371457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8984653
• LogD (pH = 7.4): 2.1966064
• Log P: 2.3171976
• 摩尔折射率: 92.5177 cm^3
• 极化性: 34.727215 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.73
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7