N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-5-methoxyfuran-2-carboxamide

• ChemBase编号: 704988
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: c1(C(=O)NC(C(O)(CC=C)CC=C)C)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)NC(C(CC=C)(CC=C)O)C
• InChI: InChI=1S/C15H21NO4/c1-5-9-15(18,10-6-2)11(3)16-14(17)12-7-8-13(19-4)20-12/h5-8,11,18H,1-2,9-10H2,3-4H3,(H,16,17)
• InChIKey: MGTCQLJDRPARGE-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]-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-5-methoxyfuran-2-carboxamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.774196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7892594
• LogD (pH = 7.4): 1.7892592
• Log P: 1.7892594
• 摩尔折射率: 76.2468 cm^3
• 极化性: 29.286333 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.44
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7