2-(1H-imidazol-2-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide

• ChemBase编号: 671101
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c2c(C(=O)NCC3Cc4c(OC3)cc(cc4)OC)cccc2)ncc[nH]1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C21H21N3O3/c1-26-16-7-6-15-10-14(13-27-19(15)11-16)12-24-21(25)18-5-3-2-4-17(18)20-22-8-9-23-20/h2-9,11,14H,10,12-13H2,1H3,(H,22,23)(H,24,25)
• InChIKey: WHARCKXJRPXTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.355698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0184162
• LogD (pH = 7.4): 2.5656636
• Log P: 2.5846508
• 摩尔折射率: 113.0247 cm^3
• 极化性: 39.66622 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 2.11
• LOG S: -3.65
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5