2-[(3-methoxyphenyl)amino]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylbutanamide

• ChemBase编号: 585458
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(ccn1)C)CN(C(=O)C(Nc1cc(OC)ccc1)CC)CCC
• Canonical SMILES: CCCN(C(=O)C(Nc1cccc(c1)OC)CC)Cc1nccn1C
• InChI: InChI=1S/C19H28N4O2/c1-5-11-23(14-18-20-10-12-22(18)3)19(24)17(6-2)21-15-8-7-9-16(13-15)25-4/h7-10,12-13,17,21H,5-6,11,14H2,1-4H3
• InChIKey: CSOKLNRNZQDEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6629505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7313365
• LogD (pH = 7.4): 2.262536
• Log P: 2.280208
• 摩尔折射率: 100.4968 cm^3
• 极化性: 38.09434 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.86
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9