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

• ChemBase编号: 570395
• 分子式: C17H19ClN2O4
• 平均质量: 350.79676
• 单一同位素质量: 350.10333478
• SMILES: c1(cc(no1)CN(Cc1c(OCC(=O)O)ccc(c1)Cl)C)C1CC1
• Canonical SMILES: CN(Cc1cc(Cl)ccc1OCC(=O)O)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H19ClN2O4/c1-20(9-14-7-16(24-19-14)11-2-3-11)8-12-6-13(18)4-5-15(12)23-10-17(21)22/h4-7,11H,2-3,8-10H2,1H3,(H,21,22)
• InChIKey: JUKDXTQZEVJFJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9495318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.026409987
• LogD (pH = 7.4): -0.78151166
• Log P: 0.051609408
• 摩尔折射率: 89.8288 cm^3
• 极化性: 34.477734 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: 2.57
• LOG S: -6.02
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8