N-[(4-methoxyphenyl)methyl]-3-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 504010
• Molecular Formular: C24H29N5O4S
• Molecular Mass: 483.58316
• Monoisotopic Mass: 483.19402543
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ccc(cc2)OC)cc(c1)NCc1c(nc[nH]1)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc(NCc2[nH]cnc2C)cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C24H29N5O4S/c1-17-23(28-16-27-17)15-25-20-11-19(12-22(13-20)34(31,32)29-9-3-4-10-29)24(30)26-14-18-5-7-21(33-2)8-6-18/h5-8,11-13,16,25H,3-4,9-10,14-15H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: WWHCGIKTWWSPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-3-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-3-{[(5-methyl-3H-imidazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-(4-methoxybenzyl)-3-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785189
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.4452224
• LogD (pH = 7.4): 1.1589868
• Log P: 1.203697
• Molar Refractivity: 132.8314 cm^3
• Polarizability: 50.205288 Å^3
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.34
• LOG S: -5.97
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 7