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

• ChemBase ID: 494485
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c12c([C@H]3O[C@H](C[C@H](C3)NC(=O)C)C3CCCCC3)cccc2nsn1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc2c1nsn2)C1CCCCC1
• InChI: InChI=1S/C19H25N3O2S/c1-12(23)20-14-10-17(13-6-3-2-4-7-13)24-18(11-14)15-8-5-9-16-19(15)22-25-21-16/h5,8-9,13-14,17-18H,2-4,6-7,10-11H2,1H3,(H,20,23)/t14-,17-,18+/m1/s1
• InChIKey: RZUNUZZLIHYOCH-OLMNPRSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2564933
• LogD (pH = 7.4): 3.2564933
• Log P: 3.2564933
• Molar Refractivity: 98.0185 cm^3
• Polarizability: 39.17103 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.95
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3