4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzamide

• ChemBase编号: 369956
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c([nH]c2c1cccc2C)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C22H27N3O2/c1-15-6-5-7-18-20(15)24-19(23-18)14-25(4)21(26)17-10-8-16(9-11-17)12-13-22(2,3)27/h5-11,27H,12-14H2,1-4H3,(H,23,24)
• InChIKey: VDSXCGHZFSFBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.853572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1846874
• LogD (pH = 7.4): 3.52462
• Log P: 3.5315893
• 摩尔折射率: 108.05 cm^3
• 极化性: 42.28001 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.64
• LOG S: -4.12
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6