2-({methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 390638
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1oc(cc1CN(Cc1c(C(=O)O)cccn1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3O3/c1-21(12-16-15(18(22)23)8-5-9-19-16)11-14-10-17(24-20-14)13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,22,23)
• InChIKey: LYJXARFILQWMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-({methyl[(5-phenylisoxazol-3-yl)methyl]amino}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2567337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09540527
• LogD (pH = 7.4): -1.0957792
• Log P: -0.020887105
• 摩尔折射率: 89.7239 cm^3
• 极化性: 35.33037 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.42
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6