2,7-dimethyl-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 754192
• Molecular Formular: C19H18N2O2S2
• Molecular Mass: 370.48842
• Monoisotopic Mass: 370.08096983
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(Cc2c(O1)ccc(c2)C)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C19H18N2O2S2/c1-12-5-6-16-14(8-12)10-21(9-13(2)23-16)19(22)15-11-25-18(20-15)17-4-3-7-24-17/h3-8,11,13H,9-10H2,1-2H3
• InChIKey: HZGCHZALHJNOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2,7-dimethyl-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2,7-dimethyl-4-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.443073
• LogD (pH = 7.4): 4.443073
• Log P: 4.443073
• Molar Refractivity: 110.3245 cm^3
• Polarizability: 38.581314 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.53
• LOG S: -4.3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2