3-(benzylamino)-N-[(4-methoxyphenyl)methyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 749907
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ccc(cc2)OC)cc(c1)NCc1ccccc1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc(NCc2ccccc2)cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C26H29N3O4S/c1-33-24-11-9-21(10-12-24)19-28-26(30)22-15-23(27-18-20-7-3-2-4-8-20)17-25(16-22)34(31,32)29-13-5-6-14-29/h2-4,7-12,15-17,27H,5-6,13-14,18-19H2,1H3,(H,28,30)
• InChIKey: NRRZQCYYBCZFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-N-[(4-methoxyphenyl)methyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 3-(benzylamino)-N-[(4-methoxyphenyl)methyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 3-(benzylamino)-N-(4-methoxybenzyl)-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 4.29
• LOG S: -6.6
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 3.2707064
• LogD (pH = 7.4): 3.2707944
• Log P: 3.2707956
• Molar Refractivity: 135.4076 cm^3
• Polarizability: 51.593723 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.12354
• H Acceptors: 5
• H Donor: 2