7-chloro-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 631699
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: N1(C(=O)C2CN(CC2)CCOC)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C17H23ClN2O3/c1-22-8-6-19-5-4-13(11-19)17(21)20-7-9-23-16-3-2-15(18)10-14(16)12-20/h2-3,10,13H,4-9,11-12H2,1H3
• InChIKey: GTRYYNYNUNLVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6612504
• LogD (pH = 7.4): -0.09545238
• Log P: 1.5673745
• Molar Refractivity: 90.1857 cm^3
• Polarizability: 35.112617 Å^3
• Polar Surface Area: 42.01 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: 2.3
• LOG S: -3.64
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4