2-[(3-methoxyphenyl)amino]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide

• ChemBase编号: 619875
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c([nH]cc1C)CN(C(=O)C(Nc1cc(OC)ccc1)CC)C
• Canonical SMILES: CCC(C(=O)N(Cc1[nH]cc(n1)C)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H24N4O2/c1-5-15(20-13-7-6-8-14(9-13)23-4)17(22)21(3)11-16-18-10-12(2)19-16/h6-10,15,20H,5,11H2,1-4H3,(H,18,19)
• InChIKey: CFTGJLWQHXFCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.999538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6799323
• LogD (pH = 7.4): 1.2893548
• Log P: 1.3085718
• 摩尔折射率: 90.919 cm^3
• 极化性: 34.41878 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.97
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7