3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 423266
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N(C(=O)c1cc(C#CC(O)(C)C)ccc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C23H26N2O3/c1-23(2,27)12-11-18-7-5-8-19(15-18)22(26)25(17-21-10-6-14-28-21)16-20-9-3-4-13-24-20/h3-5,7-9,13,15,21,27H,6,10,14,16-17H2,1-2H3
• InChIKey: ORKQTHXQGHQTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.712738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6640737
• LogD (pH = 7.4): 2.6815183
• Log P: 2.6817458
• 摩尔折射率: 106.6228 cm^3
• 极化性: 41.583298 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.98
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7