5-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 318857
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1occc1)CC=C)O
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C16H17NO4/c1-2-7-17(11-13-4-3-8-21-13)10-12-5-6-15(18)14(9-12)16(19)20/h2-6,8-9,18H,1,7,10-11H2,(H,19,20)
• InChIKey: AURCSTCKNXYSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[(furan-2-ylmethyl)(prop-2-en-1-yl)amino]methyl}-2-hydroxybenzoic acid
• 别名: 5-{[allyl(2-furylmethyl)amino]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.3678017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70383555
• LogD (pH = 7.4): 0.5277182
• Log P: 0.7053626
• 摩尔折射率: 80.004 cm^3
• 极化性: 30.211657 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.74
• LOG S: -3.91
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7