3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepane-1-sulfonyl)benzoic acid

• ChemBase ID: 472312
• Molecular Formular: C22H26N2O5S
• Molecular Mass: 430.51724
• Monoisotopic Mass: 430.15624294
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc2c(OC(C2)CN)cc1)N1CCCCCC1
• Canonical SMILES: NCC1Cc2c(O1)ccc(c2)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C22H26N2O5S/c23-14-19-11-17-9-15(5-6-21(17)29-19)16-10-18(22(25)26)13-20(12-16)30(27,28)24-7-3-1-2-4-8-24/h5-6,9-10,12-13,19H,1-4,7-8,11,14,23H2,(H,25,26)
• InChIKey: CBIRQTZFFXAHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepane-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepane-1-sulfonyl)benzoic acid
• Synonyms: 3-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-5-yl]-5-(azepan-1-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6680598
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.50364065
• LogD (pH = 7.4): 0.5038367
• Log P: 0.50709254
• Molar Refractivity: 114.5375 cm^3
• Polarizability: 46.10907 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: 3.69
• LOG S: -5.49
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 4