methyl 4-{[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate

• ChemBase ID: 552449
• Molecular Formular: C23H23NO4S
• Molecular Mass: 409.49802
• Monoisotopic Mass: 409.13477922
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1cccs1
• InChI: InChI=1S/C23H23NO4S/c1-26-20-13-18(21-4-3-11-29-21)12-19-15-24(9-10-28-22(19)20)14-16-5-7-17(8-6-16)23(25)27-2/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: XGGLEVOTXVFDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}benzoate
• Synonyms: methyl 4-{[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1301649
• LogD (pH = 7.4): 4.4513474
• Log P: 4.5800986
• Molar Refractivity: 114.2221 cm^3
• Polarizability: 45.292156 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.17
• LOG S: -4.8
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4