2-(2-chloro-4-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)propanoic acid

• ChemBase编号: 548781
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N(C1CC1)(Cc1cnccc1)Cc1cc(c(OC(C(=O)O)C)cc1)Cl
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Cl)CN(C1CC1)Cc1cccnc1)C
• InChI: InChI=1S/C19H21ClN2O3/c1-13(19(23)24)25-18-7-4-14(9-17(18)20)11-22(16-5-6-16)12-15-3-2-8-21-10-15/h2-4,7-10,13,16H,5-6,11-12H2,1H3,(H,23,24)
• InChIKey: ZEMGWBZHPRMGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-chloro-4-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)propanoic acid
• 别名: 2-(2-chloro-4-{[cyclopropyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• LogD (pH = 5.5): 0.6501558
• LogD (pH = 7.4): 0.5411776
• Log P: 0.64792126
• 摩尔折射率: 96.1141 cm^3
• 极化性: 37.632362 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.2504926
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.74
• LOG S: -4.94
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1