3-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]benzamide

• ChemBase编号: 364941
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C21H25N3O2/c1-14-23-18-8-7-16(12-19(18)24-14)13-22-20(25)17-6-4-5-15(11-17)9-10-21(2,3)26/h4-8,11-12,26H,9-10,13H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: KWAPZZMEJXPMIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.60818
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.065698
• LogD (pH = 7.4): 2.8118186
• Log P: 2.84439
• 摩尔折射率: 103.2258 cm^3
• 极化性: 40.431343 Å^3
• 极化表面积: 78.01 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: 2.66
• LOG S: -4.03
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6