(4S)-3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase ID: 368832
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C19H26N2O5/c1-13(2)15-12-26-19(23)21(15)11-17(22)20-8-5-9-25-18-14(10-20)6-4-7-16(18)24-3/h4,6-7,13,15H,5,8-12H2,1-3H3/t15-/m1/s1
• InChIKey: FWPDBZHEOWGLLI-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-isopropyl-3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• Synonyms: (4S)-4-isopropyl-3-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.32754
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5848584
• LogD (pH = 7.4): 1.5848584
• Log P: 1.5848584
• Molar Refractivity: 95.4639 cm^3
• Polarizability: 37.318783 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -4.08
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4