3-[4-(aminomethyl)phenyl]-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 384546
• Molecular Formular: C18H20N2O5S
• Molecular Mass: 376.4268
• Monoisotopic Mass: 376.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CN)N1CCOCC1
• Canonical SMILES: NCc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H20N2O5S/c19-12-13-1-3-14(4-2-13)15-9-16(18(21)22)11-17(10-15)26(23,24)20-5-7-25-8-6-20/h1-4,9-11H,5-8,12,19H2,(H,21,22)
• InChIKey: OJTYERKPPWAVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(aminomethyl)phenyl]-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[4-(aminomethyl)phenyl]-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 4'-(aminomethyl)-5-(morpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.66453
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0290228
• LogD (pH = 7.4): -1.0272563
• Log P: -1.0252934
• Molar Refractivity: 97.9496 cm^3
• Polarizability: 39.57001 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.95
• LOG S: -3.61
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 4