3-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid

• ChemBase ID: 632527
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(CC(OCCC1)CN1CCOCC1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O4/c21-18(22)16-4-1-3-15(11-16)12-20-5-2-8-24-17(14-20)13-19-6-9-23-10-7-19/h1,3-4,11,17H,2,5-10,12-14H2,(H,21,22)
• InChIKey: MNYBSPWKOALXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid
• Synonyms: 3-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5359719
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6788245
• LogD (pH = 7.4): -1.4781592
• Log P: -1.4693998
• Molar Refractivity: 92.5606 cm^3
• Polarizability: 35.895153 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -3.13
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5