N-[(2S,4R,6S)-2-benzyl-6-(2-chloro-3-hydroxy-4-methoxyphenyl)oxan-4-yl]acetamide

• ChemBase ID: 395240
• Molecular Formular: C21H24ClNO4
• Molecular Mass: 389.87256
• Monoisotopic Mass: 389.13938593
• SMILES: c1(c(c(c(cc1)OC)O)Cl)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1O)Cl)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)Cc1ccccc1
• InChI: InChI=1S/C21H24ClNO4/c1-13(24)23-15-11-16(10-14-6-4-3-5-7-14)27-19(12-15)17-8-9-18(26-2)21(25)20(17)22/h3-9,15-16,19,25H,10-12H2,1-2H3,(H,23,24)/t15-,16+,19+/m1/s1
• InChIKey: NRYIPMCBTGSZEX-GJYPPUQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-(2-chloro-3-hydroxy-4-methoxyphenyl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-(2-chloro-3-hydroxy-4-methoxyphenyl)oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-benzyl-6-(2-chloro-3-hydroxy-4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.378397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1539536
• LogD (pH = 7.4): 3.111477
• Log P: 3.1545236
• Molar Refractivity: 104.4076 cm^3
• Polarizability: 40.77607 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.74
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5