2-methoxy-6-(2-methyl-1H-imidazol-4-yl)-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 844118
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(c1c(c2nc([nH]c2)C)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1c[nH]c(n1)C
• InChI: InChI=1S/C18H25N3O2/c1-11(2)21(12(3)4)18(22)17-14(8-7-9-16(17)23-6)15-10-19-13(5)20-15/h7-12H,1-6H3,(H,19,20)
• InChIKey: FKSYEFJFJYBPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-(2-methyl-1H-imidazol-4-yl)-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-methoxy-6-(2-methyl-1H-imidazol-4-yl)benzamide
• 别名: N,N-diisopropyl-2-methoxy-6-(2-methyl-1H-imidazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.740624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8031961
• LogD (pH = 7.4): 2.6535072
• Log P: 2.6980033
• 摩尔折射率: 91.8875 cm^3
• 极化性: 36.2671 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.32
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5