5-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 648312
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1(c(ncc1)C(Cc1cc2c(OCO2)cc1)C)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1ccnc1C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H21N3O4/c1-13(9-14-3-5-16-18(10-14)26-12-25-16)19-22-7-8-23(19)11-15-4-6-17(27-15)20(24)21-2/h3-8,10,13H,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: JCZMJIDECLLYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.147188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4680283
• LogD (pH = 7.4): 2.2853262
• Log P: 2.425682
• 摩尔折射率: 98.8706 cm^3
• 极化性: 37.51062 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.54
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6