N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 647409
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(c2cc(c(cc2)O)F)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C19H20FN3O3/c1-11-3-4-14(10-16(11)23-8-7-21-19(23)26)18(25)22-12(2)13-5-6-17(24)15(20)9-13/h3-6,9-10,12,24H,7-8H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: RTARPQODDCOASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.395261
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.361002
• LogD (pH = 7.4): 2.3200545
• Log P: 2.3615503
• 摩尔折射率: 95.8863 cm^3
• 极化性: 35.645325 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.61
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4