N-[(2S)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase ID: 429837
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCCOc2c(C1)cccc2OC)NC(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(21)19-15(8-11-25-3)18(22)20-9-5-10-24-17-14(12-20)6-4-7-16(17)23-2/h4,6-7,15H,5,8-12H2,1-3H3,(H,19,21)/t15-/m0/s1
• InChIKey: UFTALWGQDUJIFN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• Synonyms: N-[(1S)-1-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-3-(methylthio)propyl]acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.603742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8295385
• LogD (pH = 7.4): 0.82953614
• Log P: 0.8295386
• Molar Refractivity: 99.0808 cm^3
• Polarizability: 38.548412 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.61
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6