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

• ChemBase编号: 634860
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H29N3O2/c1-16-7-5-10-19-21(16)25-20(24-19)12-14-26(4)22(27)18-9-6-8-17(15-18)11-13-23(2,3)28/h5-10,15,28H,11-14H2,1-4H3,(H,24,25)
• InChIKey: STKJRMJIYJBZQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3872488
• LogD (pH = 7.4): 3.7605486
• Log P: 3.768602
• 摩尔折射率: 112.7494 cm^3
• 极化性: 44.126602 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.39
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7