5-{[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 409512
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(ncc1)c1cc2c(OC(C2)(C)C)cc1)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1c1ccc2c(c1)CC(O2)(C)C)N(C)C
• InChI: InChI=1S/C21H23N3O3/c1-21(2)12-15-11-14(5-7-17(15)27-21)19-22-9-10-24(19)13-16-6-8-18(26-16)20(25)23(3)4/h5-11H,12-13H2,1-4H3
• InChIKey: CXGLATWUUYPFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(2,2-dimethyl-3H-1-benzofuran-5-yl)imidazol-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[2-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-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): 2.0838451
• LogD (pH = 7.4): 2.663372
• Log P: 2.6853044
• 摩尔折射率: 113.5937 cm^3
• 极化性: 39.381992 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: 2.67
• LOG S: -4.14
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4