4-{[3-(4-hydroxyphenyl)phenyl]formamido}-N-methylbutanamide

• ChemBase编号: 637194
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(c1cc(c2ccc(cc2)O)ccc1)NCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H20N2O3/c1-19-17(22)6-3-11-20-18(23)15-5-2-4-14(12-15)13-7-9-16(21)10-8-13/h2,4-5,7-10,12,21H,3,6,11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: SQEXKJGOAFKUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-hydroxyphenyl)phenyl]formamido}-N-methylbutanamide
• IUPAC传统名: 4-{[3-(4-hydroxyphenyl)phenyl]formamido}-N-methylbutanamide
• 别名: 4'-hydroxy-N-[4-(methylamino)-4-oxobutyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861919
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8115939
• LogD (pH = 7.4): 1.8101251
• Log P: 1.811613
• 摩尔折射率: 89.4081 cm^3
• 极化性: 35.122795 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.1
• LOG S: -1.84
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6