2-(dimethylamino)-N-[5-({[3-(4-hydroxyphenyl)propyl]carbamoyl}amino)-2-methylphenyl]acetamide

• ChemBase编号: 332941
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(NC(=O)CN(C)C)cc(NC(=O)NCCCc2ccc(cc2)O)ccc1C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NCCCc1ccc(cc1)O)C
• InChI: InChI=1S/C21H28N4O3/c1-15-6-9-17(13-19(15)24-20(27)14-25(2)3)23-21(28)22-12-4-5-16-7-10-18(26)11-8-16/h6-11,13,26H,4-5,12,14H2,1-3H3,(H,24,27)(H2,22,23,28)
• InChIKey: JWLOYJVGWWPAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[5-({[3-(4-hydroxyphenyl)propyl]carbamoyl}amino)-2-methylphenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[5-({[3-(4-hydroxyphenyl)propyl]carbamoyl}amino)-2-methylphenyl]acetamide
• 别名: N~1~-{5-[({[3-(4-hydroxyphenyl)propyl]amino}carbonyl)amino]-2-methylphenyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 9.507496
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2302941
• LogD (pH = 7.4): 2.6955526
• Log P: 2.8978546
• 摩尔折射率: 113.7771 cm^3
• 极化性: 42.077183 Å^3
• 极化表面积: 93.7 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: 4
• 质子供体: 4
• Log P: 2.16
• LOG S: -3.27
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 8