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

• ChemBase ID: 650642
• Molecular Formular: C24H29N5O4S
• Molecular Mass: 483.58316
• Monoisotopic Mass: 483.19402543
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1c(O)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2ccccc2O)cc(c1)S(=O)(=O)N1CCCC1)NCCCn1ccnc1
• InChI: InChI=1S/C24H29N5O4S/c30-23-7-2-1-6-19(23)17-27-21-14-20(24(31)26-8-5-10-28-13-9-25-18-28)15-22(16-21)34(32,33)29-11-3-4-12-29/h1-2,6-7,9,13-16,18,27,30H,3-5,8,10-12,17H2,(H,26,31)
• InChIKey: OEEZRTIJGOHXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.232332
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8343263
• LogD (pH = 7.4): 1.2923222
• Log P: 1.3673152
• Molar Refractivity: 133.1186 cm^3
• Polarizability: 50.211746 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.95
• LOG S: -6.06
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 9