2-[(3-methoxyphenyl)amino]-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}butanamide

• ChemBase编号: 701360
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C(Nc2cc(OC)ccc2)CC)cccc1
• Canonical SMILES: COc1cccc(c1)NC(C(=O)NCc1ccccc1n1ccnc1C)CC
• InChI: InChI=1S/C22H26N4O2/c1-4-20(25-18-9-7-10-19(14-18)28-3)22(27)24-15-17-8-5-6-11-21(17)26-13-12-23-16(26)2/h5-14,20,25H,4,15H2,1-3H3,(H,24,27)
• InChIKey: BWPZPJLHMBTBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.333267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.933294
• LogD (pH = 7.4): 2.7514596
• Log P: 2.8850584
• 摩尔折射率: 121.5381 cm^3
• 极化性: 42.849728 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 3.37
• LOG S: -4.83
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8