3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-hydroxypropyl)-N-(propan-2-yl)benzamide

• ChemBase编号: 658376
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C(=O)(N(C(C)C)CCCO)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: OCCCN(C(=O)c1cccc(c1)C#CC(O)(C)C)C(C)C
• InChI: InChI=1S/C18H25NO3/c1-14(2)19(11-6-12-20)17(21)16-8-5-7-15(13-16)9-10-18(3,4)22/h5,7-8,13-14,20,22H,6,11-12H2,1-4H3
• InChIKey: GLTLZFQOOWAZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-hydroxypropyl)-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-hydroxypropyl)-N-isopropylbenzamide
• 别名: 3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-(3-hydroxypropyl)-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 13.71013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8181248
• LogD (pH = 7.4): 1.8181247
• Log P: 1.8181249
• 摩尔折射率: 86.7597 cm^3
• 极化性: 33.546066 Å^3
• 极化表面积: 60.77 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: 0.93
• LOG S: -4.01
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6