4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 573598
• Molecular Formular: C22H27NO4S
• Molecular Mass: 401.51908
• Monoisotopic Mass: 401.16607935
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1cccs1
• InChI: InChI=1S/C22H27NO4S/c1-22(2)13-15(6-8-27-22)21(24)23-7-9-26-20-17(14-23)11-16(12-18(20)25-3)19-5-4-10-28-19/h4-5,10-12,15H,6-9,13-14H2,1-3H3
• InChIKey: AADLFYPPIPEFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1971993
• LogD (pH = 7.4): 3.1972003
• Log P: 3.1972003
• Molar Refractivity: 109.6631 cm^3
• Polarizability: 43.817543 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -4.6
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2