4-(2-methyl-1,3-thiazole-5-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 355165
• Molecular Formular: C19H18N2O3S2
• Molecular Mass: 386.48782
• Monoisotopic Mass: 386.07588445
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)sc(nc1)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C19H18N2O3S2/c1-11-3-4-16(25-11)13-7-14-10-21(5-6-24-18(14)15(22)8-13)19(23)17-9-20-12(2)26-17/h3-4,7-9,22H,5-6,10H2,1-2H3
• InChIKey: IXDHKOXNPLHDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.521091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3473191
• LogD (pH = 7.4): 3.3442287
• Log P: 3.347481
• Molar Refractivity: 102.5331 cm^3
• Polarizability: 39.7614 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.56