N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(5-methylfuran-2-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 461806
• Molecular Formular: C22H27N5O4S
• Molecular Mass: 457.54588
• Monoisotopic Mass: 457.17837537
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1oc(cc1)C)N1CCCC1
• Canonical SMILES: Cc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C22H27N5O4S/c1-17-4-5-20(31-17)15-25-19-12-18(22(28)24-7-11-26-10-6-23-16-26)13-21(14-19)32(29,30)27-8-2-3-9-27/h4-6,10,12-14,16,25H,2-3,7-9,11,15H2,1H3,(H,24,28)
• InChIKey: MRYUGQUEYSKAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(5-methylfuran-2-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-3-{[(5-methylfuran-2-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(5-methyl-2-furyl)methyl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10571
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33899122
• LogD (pH = 7.4): 0.80334216
• Log P: 0.8707287
• Molar Refractivity: 123.8129 cm^3
• Polarizability: 46.426785 Å^3
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.04
• LOG S: -5.9
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 8