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

• ChemBase ID: 694717
• Molecular Formular: C17H24ClNO4
• Molecular Mass: 341.82976
• Monoisotopic Mass: 341.13938593
• SMILES: c1(c(OCC(=O)O)ccc(c1)Cl)CN(CC1OCCCC1)CC
• Canonical SMILES: CCN(Cc1cc(Cl)ccc1OCC(=O)O)CC1CCCCO1
• InChI: InChI=1S/C17H24ClNO4/c1-2-19(11-15-5-3-4-8-22-15)10-13-9-14(18)6-7-16(13)23-12-17(20)21/h6-7,9,15H,2-5,8,10-12H2,1H3,(H,20,21)
• InChIKey: DDGFIVZWXFGXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-{[ethyl(oxan-2-ylmethyl)amino]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-{[ethyl(oxan-2-ylmethyl)amino]methyl}phenoxyacetic acid
• Synonyms: (4-chloro-2-{[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2906084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3299661
• LogD (pH = 7.4): 0.2410504
• Log P: 0.32857653
• Molar Refractivity: 89.5576 cm^3
• Polarizability: 35.154236 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -6.27
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8