5-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 550268
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CC1OCCC1)CC)O
• Canonical SMILES: CCN(Cc1ccc(c(c1)C(=O)O)O)CC1CCCO1
• InChI: InChI=1S/C15H21NO4/c1-2-16(10-12-4-3-7-20-12)9-11-5-6-14(17)13(8-11)15(18)19/h5-6,8,12,17H,2-4,7,9-10H2,1H3,(H,18,19)
• InChIKey: ZUNFKFWDQHHTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-2-hydroxybenzoic acid
• 别名: 5-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.3496625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03703708
• LogD (pH = 7.4): -0.051327676
• Log P: -0.037272796
• 摩尔折射率: 76.8411 cm^3
• 极化性: 29.492622 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 2.41
• LOG S: -2.72
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6