N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 456483
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: C(=O)(NC(C(O)(CC=C)CC=C)C)CCN1OCCCC1
• Canonical SMILES: C=CCC(C(NC(=O)CCN1CCCCO1)C)(CC=C)O
• InChI: InChI=1S/C16H28N2O3/c1-4-9-16(20,10-5-2)14(3)17-15(19)8-12-18-11-6-7-13-21-18/h4-5,14,20H,1-2,6-13H2,3H3,(H,17,19)
• InChIKey: FPRYLKQUTPPHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-(2-allyl-2-hydroxy-1-methylpent-4-en-1-yl)-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.05698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0899856
• LogD (pH = 7.4): 1.0905845
• Log P: 1.0905923
• 摩尔折射率: 84.0905 cm^3
• 极化性: 33.033997 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9