2-(dimethyl-1,2-oxazol-4-yl)-2-{methyl[2-(pyridin-2-yl)ethyl]amino}acetic acid

• ChemBase编号: 511383
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(C(C(=O)O)N(CCc2ncccc2)C)c(onc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)N(CCc1ccccn1)C
• InChI: InChI=1S/C15H19N3O3/c1-10-13(11(2)21-17-10)14(15(19)20)18(3)9-7-12-6-4-5-8-16-12/h4-6,8,14H,7,9H2,1-3H3,(H,19,20)
• InChIKey: MJHYOPBPHLODPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-{methyl[2-(pyridin-2-yl)ethyl]amino}acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)({methyl[2-(pyridin-2-yl)ethyl]amino})acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)[methyl(2-pyridin-2-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9889827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4272919
• LogD (pH = 7.4): -1.8336093
• Log P: -1.4423696
• 摩尔折射率: 78.2467 cm^3
• 极化性: 29.728281 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: 1.22
• LOG S: -3.12
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6