N-[4-({[2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 786687
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(NCCc1ccc(cc1)O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C20H24N2O3/c1-2-3-19(24)22-17-8-4-16(5-9-17)14-20(25)21-13-12-15-6-10-18(23)11-7-15/h4-11,23H,2-3,12-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: BEJJTIACPIVZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[2-(4-hydroxyphenyl)ethyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 9.504579
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1200688
• LogD (pH = 7.4): 3.116731
• Log P: 3.1201115
• 摩尔折射率: 99.5239 cm^3
• 极化性: 37.658077 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.2
• LOG S: -2.98
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8