3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide

• ChemBase编号: 520465
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N2O2/c1-22(2,26)12-10-16-6-5-7-17(14-16)21(25)23-13-11-18-15-24-20-9-4-3-8-19(18)20/h3-9,14-15,24,26H,11,13H2,1-2H3,(H,23,25)
• InChIKey: NRQGQMNGOJBRBD-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-(1H-indol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(1H-indol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.672194
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5631042
• LogD (pH = 7.4): 3.5631042
• Log P: 3.5631044
• 摩尔折射率: 101.992 cm^3
• 极化性: 40.388603 Å^3
• 极化表面积: 65.12 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: 2
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.83
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6