5-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 440687
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1ccnc1C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2)11-13(7-10-23-18)16-19-8-9-21(16)12-14-5-6-15(24-14)17(22)20(3)4/h5-6,8-9,13H,7,10-12H2,1-4H3
• InChIKey: WMBXJYMJZDVUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38502008
• LogD (pH = 7.4): 1.2027568
• Log P: 1.3223873
• 摩尔折射率: 91.9107 cm^3
• 极化性: 34.689575 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.5
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4