N-{2-[(1-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}-2-methylpropyl)carbamoyl]phenyl}-4-methoxybenzamide

• ChemBase编号: 186862
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: C(=O)(NC(C(=O)NCCCn1cncc1)C(C)C)c1c(NC(=O)c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)NCCCn1cncc1)C(C)C
• InChI: InChI=1S/C26H31N5O4/c1-18(2)23(26(34)28-13-6-15-31-16-14-27-17-31)30-25(33)21-7-4-5-8-22(21)29-24(32)19-9-11-20(35-3)12-10-19/h4-5,7-12,14,16-18,23H,6,13,15H2,1-3H3,(H,28,34)(H,29,32)(H,30,33)
• InChIKey: JCNNNVVVJGOKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}-2-methylpropyl)carbamoyl]phenyl}-4-methoxybenzamide
• IUPAC传统名: N-{2-[(1-{[3-(imidazol-1-yl)propyl]carbamoyl}-2-methylpropyl)carbamoyl]phenyl}-4-methoxybenzamide

登记号

• PubChem SID: 164242772
• PubChem CID: 4435539

理论计算性质

• Acid pKa: 10.736072
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4168
• LogD (pH = 7.4): 2.8807828
• Log P: 2.9496386
• 摩尔折射率: 135.1287 cm^3
• 极化性: 50.6508 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds