3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 844419
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)N2[C@H](COC)CCC2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cccc(c1)S(=O)(=O)NCc1ccon1
• InChI: InChI=1S/C17H21N3O5S/c1-24-12-15-5-3-8-20(15)17(21)13-4-2-6-16(10-13)26(22,23)18-11-14-7-9-25-19-14/h2,4,6-7,9-10,15,18H,3,5,8,11-12H2,1H3/t15-/m0/s1
• InChIKey: QMGQDLPNHWHJIB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-(1,2-oxazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
• Synonyms: N-(isoxazol-3-ylmethyl)-3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69000757
• LogD (pH = 7.4): 0.68869734
• Log P: 0.6900245
• Molar Refractivity: 95.7715 cm^3
• Polarizability: 36.976974 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.74
• LOG S: -2.64
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6