2-(2-chloro-4-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)propanoic acid

• ChemBase编号: 640037
• 分子式: C17H24ClNO4
• 平均质量: 341.82976
• 单一同位素质量: 341.13938593
• SMILES: O(c1c(cc(CN(CC2CCOCC2)C)cc1)Cl)C(C(=O)O)C
• Canonical SMILES: CN(Cc1ccc(c(c1)Cl)OC(C(=O)O)C)CC1CCOCC1
• InChI: InChI=1S/C17H24ClNO4/c1-12(17(20)21)23-16-4-3-14(9-15(16)18)11-19(2)10-13-5-7-22-8-6-13/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: FGWBWNQBFFGHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-chloro-4-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)propanoic acid
• 别名: 2-(2-chloro-4-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 2.97931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.097645186
• LogD (pH = 7.4): 0.095396124
• Log P: 0.09829498
• 摩尔折射率: 89.7407 cm^3
• 极化性: 35.180027 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.84
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7