2-(dimethyl-1,2-oxazol-4-yl)-2-{methyl[(3-methylthiophen-2-yl)methyl]amino}acetic acid

• ChemBase编号: 506631
• 分子式: C14H18N2O3S
• 平均质量: 294.36932
• 单一同位素质量: 294.10381345
• SMILES: c1(C(N(Cc2c(ccs2)C)C)C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)N(Cc1sccc1C)C
• InChI: InChI=1S/C14H18N2O3S/c1-8-5-6-20-11(8)7-16(4)13(14(17)18)12-9(2)15-19-10(12)3/h5-6,13H,7H2,1-4H3,(H,17,18)
• InChIKey: BNUQYCJPFYLXNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0105808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.087646455
• LogD (pH = 7.4): -0.5003562
• Log P: -0.082906574
• 摩尔折射率: 78.1575 cm^3
• 极化性: 29.302624 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.87
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5