2-methyl-4-[3-(1,2-oxazinane-2-carbonyl)phenyl]but-3-yn-2-ol

• ChemBase编号: 475977
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: C(=O)(N1OCCCC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCCCO1
• InChI: InChI=1S/C16H19NO3/c1-16(2,19)9-8-13-6-5-7-14(12-13)15(18)17-10-3-4-11-20-17/h5-7,12,19H,3-4,10-11H2,1-2H3
• InChIKey: IHYKHPCCMJDCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(1,2-oxazinane-2-carbonyl)phenyl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[3-(1,2-oxazinane-2-carbonyl)phenyl]but-3-yn-2-ol
• 别名: 2-methyl-4-[3-(1,2-oxazinan-2-ylcarbonyl)phenyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2317846
• LogD (pH = 7.4): 2.2317843
• Log P: 2.2317846
• 摩尔折射率: 75.3258 cm^3
• 极化性: 29.211548 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3