4-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 822676
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: c1(c(onc1C)C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H22N2O3S/c1-12-4-5-19(26-12)15-8-16-10-22(6-7-24-20(16)18(23)9-15)11-17-13(2)21-25-14(17)3/h4-5,8-9,23H,6-7,10-11H2,1-3H3
• InChIKey: CFCZPTYUJPINOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(3,5-dimethylisoxazol-4-yl)methyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.523241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6421983
• LogD (pH = 7.4): 3.7050295
• Log P: 3.7720652
• Molar Refractivity: 103.954 cm^3
• Polarizability: 40.225395 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -3.39
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3