2-{4-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenoxy}acetic acid

• ChemBase ID: 691281
• Molecular Formular: C16H23ClN2O3
• Molecular Mass: 326.81842
• Monoisotopic Mass: 326.13972029
• SMILES: N1(Cc2c(OCC(=O)O)ccc(c2)Cl)C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C16H23ClN2O3/c1-12-9-18(2)6-3-7-19(12)10-13-8-14(17)4-5-15(13)22-11-16(20)21/h4-5,8,12H,3,6-7,9-11H2,1-2H3,(H,20,21)
• InChIKey: TVMJHEVWLDPOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenoxy}acetic acid
• IUPAC Traditional name: 4-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenoxyacetic acid
• Synonyms: {4-chloro-2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3012729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59742767
• LogD (pH = 7.4): -0.5732863
• Log P: -0.5708654
• Molar Refractivity: 87.2876 cm^3
• Polarizability: 34.129555 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -5.34
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5