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

• ChemBase ID: 426719
• Molecular Formular: C22H21NO4S
• Molecular Mass: 395.47144
• Monoisotopic Mass: 395.11912916
• SMILES: N1(C(=O)c2cc(OC)ccc2)Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)OC)c1cccs1
• InChI: InChI=1S/C22H21NO4S/c1-25-18-6-3-5-15(12-18)22(24)23-8-9-27-21-17(14-23)11-16(13-19(21)26-2)20-7-4-10-28-20/h3-7,10-13H,8-9,14H2,1-2H3
• InChIKey: WZUGZQIBOGONRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-4-(3-methoxybenzoyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-4-(3-methoxybenzoyl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-4-(3-methoxybenzoyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.775546
• LogD (pH = 7.4): 3.775546
• Log P: 3.775546
• Molar Refractivity: 108.9891 cm^3
• Polarizability: 42.8554 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.86
• LOG S: -4.8
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2