4-{[(1-methylazepan-2-yl)formamido]methyl}benzoic acid

• ChemBase ID: 632458
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(C1N(C)CCCCC1)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-18-10-4-2-3-5-14(18)15(19)17-11-12-6-8-13(9-7-12)16(20)21/h6-9,14H,2-5,10-11H2,1H3,(H,17,19)(H,20,21)
• InChIKey: RZTPEVFNNPCFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-methylazepan-2-yl)formamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(1-methylazepan-2-yl)formamido]methyl}benzoic acid
• Synonyms: 4-({[(1-methyl-2-azepanyl)carbonyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.71
• LOG S: -2.78
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 81.1487 cm^3
• Polarizability: 31.233755 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9788117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7536537
• LogD (pH = 7.4): -0.78973466
• Log P: -0.7477294