2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 434274
• Molecular Formular: C23H21NO5S
• Molecular Mass: 423.48154
• Monoisotopic Mass: 423.11404378
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(C(=O)Cc2cc3c(OCO3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc2c(c1)OCO2)c1cccs1
• InChI: InChI=1S/C23H21NO5S/c1-26-20-12-16(21-3-2-8-30-21)11-17-13-24(6-7-27-23(17)20)22(25)10-15-4-5-18-19(9-15)29-14-28-18/h2-5,8-9,11-12H,6-7,10,13-14H2,1H3
• InChIKey: CVQLSDFXDZMYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: 4-(1,3-benzodioxol-5-ylacetyl)-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.536616
• LogD (pH = 7.4): 3.536616
• Log P: 3.536616
• Molar Refractivity: 112.3442 cm^3
• Polarizability: 44.86453 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.72
• LOG S: -4.26
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3