{1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 788667
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC(C1)(CO)CC=C
• InChI: InChI=1S/C16H24N2O4/c1-4-6-16(11-19)7-5-8-18(10-16)15(20)14-13(9-21-3)12(2)22-17-14/h4,19H,1,5-11H2,2-3H3
• InChIKey: OMAGKAIHJCTHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: (3-allyl-1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99469
• LogD (pH = 7.4): 0.99469
• Log P: 0.99469
• 摩尔折射率: 84.7491 cm^3
• 极化性: 31.565653 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: -0.49
• LOG S: -2.34
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6