2-[2-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)-4-(thiophen-2-yl)phenoxy]acetic acid

• ChemBase编号: 555661
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: n1c(cc(o1)C)CN(Cc1cc(c2sccc2)ccc1OCC(=O)O)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)O)c1cccs1)Cc1noc(c1)C
• InChI: InChI=1S/C19H20N2O4S/c1-13-8-16(20-25-13)11-21(2)10-15-9-14(18-4-3-7-26-18)5-6-17(15)24-12-19(22)23/h3-9H,10-12H2,1-2H3,(H,22,23)
• InChIKey: QAWDDZRZZBXQGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7602658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67631143
• LogD (pH = 7.4): -0.18204772
• Log P: 0.70663154
• 摩尔折射率: 99.8567 cm^3
• 极化性: 39.188538 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.36
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8