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

• ChemBase编号: 344153
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H21N3O2/c1-14(2)13-25-18-11-7-4-8-15(18)20(24)23(3)12-19-21-16-9-5-6-10-17(16)22-19/h4-11H,1,12-13H2,2-3H3,(H,21,22)
• InChIKey: AYLWNAUDTLTUNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.047643
• LogD (pH = 7.4): 3.1702101
• Log P: 3.1720757
• 摩尔折射率: 97.6878 cm^3
• 极化性: 38.572067 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.61
• LOG S: -4.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6