N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 664919
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: c1(noc(c1)CCC)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CC1(CO)CCOCC1)C
• InChI: InChI=1S/C15H24N2O4/c1-3-4-12-9-13(16-21-12)14(19)17(2)10-15(11-18)5-7-20-8-6-15/h9,18H,3-8,10-11H2,1-2H3
• InChIKey: TUXXBGVMNTVQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.062589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70730287
• LogD (pH = 7.4): 0.70730287
• Log P: 0.70730287
• 摩尔折射率: 79.7408 cm^3
• 极化性: 29.988108 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.19
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6