3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide

• ChemBase编号: 838403
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(#Cc1cc(C(=O)NCCC2OCCN(C2)C)ccc1)C(O)(C)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-19(2,23)9-7-15-5-4-6-16(13-15)18(22)20-10-8-17-14-21(3)11-12-24-17/h4-6,13,17,23H,8,10-12,14H2,1-3H3,(H,20,22)
• InChIKey: UJNHLMPZQSGGIX-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-(4-methylmorpholin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.6739025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32282373
• LogD (pH = 7.4): 1.1618583
• Log P: 1.371079
• 摩尔折射率: 93.1671 cm^3
• 极化性: 36.2602 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6