N-[(2S,4R,6S)-2-(2,1,3-benzothiadiazol-4-yl)-6-benzyloxan-4-yl]acetamide

• ChemBase ID: 749135
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c12c([C@H]3O[C@H](C[C@H](C3)NC(=O)C)Cc3ccccc3)cccc2nsn1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1cccc2c1nsn2
• InChI: InChI=1S/C20H21N3O2S/c1-13(24)21-15-11-16(10-14-6-3-2-4-7-14)25-19(12-15)17-8-5-9-18-20(17)23-26-22-18/h2-9,15-16,19H,10-12H2,1H3,(H,21,24)/t15-,16+,19+/m1/s1
• InChIKey: ZZJNTCAODAMQNI-GJYPPUQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-(2,1,3-benzothiadiazol-4-yl)-6-benzyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-(2,1,3-benzothiadiazol-4-yl)-6-benzyloxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-(2,1,3-benzothiadiazol-4-yl)-6-benzyltetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1553442
• LogD (pH = 7.4): 3.1553445
• Log P: 3.1553445
• Molar Refractivity: 101.6411 cm^3
• Polarizability: 40.207066 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.62
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4