N-[3-(4-methylbenzenesulfonamido)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 334593
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O4S/c1-15-7-9-18(10-8-15)27(24,25)22-12-4-11-21-20(23)17-13-16-5-2-3-6-19(16)26-14-17/h2-3,5-10,17,22H,4,11-14H2,1H3,(H,21,23)
• InChIKey: OFPNPRXRIYPGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylbenzenesulfonamido)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methylbenzenesulfonamido)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3002212
• LogD (pH = 7.4): 2.299845
• Log P: 2.300226
• Molar Refractivity: 104.2868 cm^3
• Polarizability: 41.016556 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.31
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6