2,3,5,6-tetramethyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]benzamide

• ChemBase编号: 710246
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H21N3O2/c1-10-7-11(2)13(4)17(12(10)3)18(23)20-9-14-5-6-15-16(8-14)22-19(24)21-15/h5-8H,9H2,1-4H3,(H,20,23)(H2,21,22,24)
• InChIKey: HPBBJONFZZHLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]benzamide
• 别名: 2,3,5,6-tetramethyl-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.7046
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.997884
• LogD (pH = 7.4): 3.9978824
• Log P: 3.9978843
• 摩尔折射率: 98.7473 cm^3
• 极化性: 35.080963 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.08
• LOG S: -4.19
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 3