3-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}morpholine-4-carboxamide

• ChemBase编号: 765439
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(N1C(COCC1)CO)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: OCC1COCCN1C(=O)Nc1ccccc1OCC(=C)C
• InChI: InChI=1S/C16H22N2O4/c1-12(2)10-22-15-6-4-3-5-14(15)17-16(20)18-7-8-21-11-13(18)9-19/h3-6,13,19H,1,7-11H2,2H3,(H,17,20)
• InChIKey: PVIJFBKSXJLQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}morpholine-4-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}morpholine-4-carboxamide
• 别名: 3-(hydroxymethyl)-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.825083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2928671
• LogD (pH = 7.4): 1.2928517
• Log P: 1.2928672
• 摩尔折射率: 84.336 cm^3
• 极化性: 32.116398 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.19
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5