7-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 686642
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N2O5S/c1-23-15-5-4-13-10-14(12-24-16(13)11-15)17(20)18-6-9-25(21,22)19-7-2-3-8-19/h4-5,11,14H,2-3,6-10,12H2,1H3,(H,18,20)
• InChIKey: LNOAAZBTHAPCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 7-methoxy-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 7-methoxy-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.016832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23631023
• LogD (pH = 7.4): 0.23631023
• Log P: 0.23631024
• Molar Refractivity: 93.2559 cm^3
• Polarizability: 37.070496 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.82
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5