5-chloro-6-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]pyridine-3-carboxylic acid

• ChemBase编号: 681923
• 分子式: C16H13ClN4O3
• 平均质量: 344.75242
• 单一同位素质量: 344.06761798
• SMILES: n1c(cc(o1)CN(c1ncc(C(=O)O)cc1Cl)C)c1ccncc1
• Canonical SMILES: CN(c1ncc(cc1Cl)C(=O)O)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C16H13ClN4O3/c1-21(15-13(17)6-11(8-19-15)16(22)23)9-12-7-14(20-24-12)10-2-4-18-5-3-10/h2-8H,9H2,1H3,(H,22,23)
• InChIKey: LFNNKUKWRDEEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]pyridine-3-carboxylic acid
• 别名: 5-chloro-6-(methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amino)nicotinic acid

理论计算性质

JChem

• Acid pKa: 4.040805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8458104
• LogD (pH = 7.4): -0.7137802
• Log P: 1.986618
• 摩尔折射率: 89.2436 cm^3
• 极化性: 34.142593 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5