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

• ChemBase ID: 421254
• Molecular Formular: C19H20N2O2S2
• Molecular Mass: 372.5043
• Monoisotopic Mass: 372.09661989
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H20N2O2S2/c1-12-11-24-18(20-12)10-21-5-6-23-19-15(9-21)7-14(8-16(19)22)17-4-3-13(2)25-17/h3-4,7-8,11,22H,5-6,9-10H2,1-2H3
• InChIKey: VVFLZNBEYXMNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.522613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4454055
• LogD (pH = 7.4): 3.9251862
• Log P: 3.9399178
• Molar Refractivity: 101.8977 cm^3
• Polarizability: 40.251762 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -4.65
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3