methyl 3-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]azepane-1-carboxylate

• ChemBase ID: 425199
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)OC)CC(NC(=O)CN2Cc3c(OCC2)cccc3)CCCC1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H27N3O4/c1-25-19(24)22-9-5-4-7-16(13-22)20-18(23)14-21-10-11-26-17-8-3-2-6-15(17)12-21/h2-3,6,8,16H,4-5,7,9-14H2,1H3,(H,20,23)
• InChIKey: CTWKXYLHSLPSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamido]azepane-1-carboxylate
• IUPAC Traditional name: methyl 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamido]azepane-1-carboxylate
• Synonyms: methyl 3-[(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)amino]azepane-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.209935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38151714
• LogD (pH = 7.4): 1.2210276
• Log P: 1.2551264
• Molar Refractivity: 97.6245 cm^3
• Polarizability: 38.14308 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.4
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4