N-butyl-2-{1-[3-(4-hydroxyphenyl)phenyl]-N-methylformamido}acetamide

• ChemBase编号: 486150
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N(CC(=O)NCCCC)C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1cccc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C20H24N2O3/c1-3-4-12-21-19(24)14-22(2)20(25)17-7-5-6-16(13-17)15-8-10-18(23)11-9-15/h5-11,13,23H,3-4,12,14H2,1-2H3,(H,21,24)
• InChIKey: MVOHEUDDGTYFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{1-[3-(4-hydroxyphenyl)phenyl]-N-methylformamido}acetamide
• IUPAC传统名: N-butyl-2-{1-[3-(4-hydroxyphenyl)phenyl]-N-methylformamido}acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-4'-hydroxy-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.8334951
• LogD (pH = 7.4): 2.8320255
• Log P: 2.833514
• 摩尔折射率: 98.724 cm^3
• 极化性: 38.81047 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.861713
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 2.99
• LOG S: -3.66
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2