5-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 397576
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(Cc2oc(C(=O)NC)cc2)ccn1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1ccnc1c1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H21N3O3/c1-21-20(24)17-7-6-15(26-17)12-23-9-8-22-19(23)16-10-13-4-3-5-14(13)11-18(16)25-2/h6-11H,3-5,12H2,1-2H3,(H,21,24)
• InChIKey: MLQJKOOEZIRYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.144305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3067918
• LogD (pH = 7.4): 2.7216868
• Log P: 2.7322736
• 摩尔折射率: 109.2116 cm^3
• 极化性: 37.471615 Å^3
• 极化表面积: 69.29 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: 2.03
• LOG S: -3.5
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5