N-(5-methyl-1,2-oxazol-3-yl)-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 348292
• Molecular Formular: C18H21N3O5S
• Molecular Mass: 391.44144
• Monoisotopic Mass: 391.12019179
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)[C@@H]3OCCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)[C@H]1CCCO1
• InChI: InChI=1S/C18H21N3O5S/c1-12-9-17(19-26-12)20-27(23,24)15-5-4-13-6-7-21(11-14(13)10-15)18(22)16-3-2-8-25-16/h4-5,9-10,16H,2-3,6-8,11H2,1H3,(H,19,20)/t16-/m1/s1
• InChIKey: YBINKRWBMMTXJH-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-(5-methylisoxazol-3-yl)-2-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Log P: 1.2712872
• Molar Refractivity: 99.6586 cm^3
• Polarizability: 38.21447 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.8259053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1260965
• LogD (pH = 7.4): 0.40815893

供应商提供(Chembridge)

• Log P: 1.04
• LOG S: -2.94
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1