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

• ChemBase编号: 551726
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(ccn1)CC)CNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCc1nccn1CC)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H24N4O2/c1-4-15(20-13-7-6-8-14(11-13)23-3)17(22)19-12-16-18-9-10-21(16)5-2/h6-11,15,20H,4-5,12H2,1-3H3,(H,19,22)
• InChIKey: PKFBWPGNORXUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.19337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.996307
• LogD (pH = 7.4): 1.5171252
• Log P: 1.5340097
• 摩尔折射率: 91.0761 cm^3
• 极化性: 34.413723 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: 1.73
• LOG S: -2.99
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8