2-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]benzamide

• ChemBase编号: 743781
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H19N3O3/c1-12(2)11-25-17-6-4-3-5-14(17)18(23)20-10-13-7-8-15-16(9-13)22-19(24)21-15/h3-9H,1,10-11H2,2H3,(H,20,23)(H2,21,22,24)
• InChIKey: GISRGRZLTADSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]benzamide
• IUPAC传统名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.687536
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7611387
• LogD (pH = 7.4): 2.7611365
• Log P: 2.7611387
• 摩尔折射率: 98.4904 cm^3
• 极化性: 35.830196 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 3.12
• LOG S: -4.32
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 6