3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide

• ChemBase编号: 748255
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C22H23N3O2/c1-15-6-4-9-18-20(15)25-19(24-18)11-13-23-21(26)17-8-5-7-16(14-17)10-12-22(2,3)27/h4-9,14,27H,11,13H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: MNDSYKMNSUSEPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.174232
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7507799
• LogD (pH = 7.4): 3.2711627
• Log P: 3.2855399
• 摩尔折射率: 104.1286 cm^3
• 极化性: 41.24705 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: 2.17
• LOG S: -3.69
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6