4-methoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(morpholin-4-yl)benzamide

• ChemBase编号: 582834
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(c1cc(N2CCOCC2)c(cc1)OC)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-13-11-19-17(20-13)12-21(2)18(23)14-4-5-16(24-3)15(10-14)22-6-8-25-9-7-22/h4-5,10-11H,6-9,12H2,1-3H3,(H,19,20)
• InChIKey: CRLAMTRGEPIIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(morpholin-4-yl)benzamide
• IUPAC传统名: 4-methoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(morpholin-4-yl)benzamide
• 别名: 4-methoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18534344
• LogD (pH = 7.4): 0.79444546
• Log P: 0.8136501
• 摩尔折射率: 96.382 cm^3
• 极化性: 36.027397 Å^3
• 极化表面积: 70.69 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.62
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5