(2S,3R)-2-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methoxybutan-1-one

• ChemBase ID: 522820
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)[C@H]([C@H](OC)C)N
• Canonical SMILES: CO[C@@H]([C@@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)N)C
• InChI: InChI=1S/C19H24N2O4S/c1-11-4-5-16(26-11)13-8-14-10-21(19(23)17(20)12(2)24-3)6-7-25-18(14)15(22)9-13/h4-5,8-9,12,17,22H,6-7,10,20H2,1-3H3/t12-,17+/m1/s1
• InChIKey: LUCIJDPFPSERSK-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methoxybutan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methoxybutan-1-one
• Synonyms: 7-(5-methyl-2-thienyl)-4-(O-methyl-L-threonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0034456102
• LogD (pH = 7.4): 1.6851633
• Log P: 2.0971563
• Molar Refractivity: 100.9967 cm^3
• Polarizability: 40.39888 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -4.11
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 4