3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(oxan-4-ylmethyl)propanamide

• ChemBase ID: 524118
• Molecular Formular: C19H27ClN2O3
• Molecular Mass: 366.88228
• Monoisotopic Mass: 366.17102041
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC1CCOCC1)C)ccc(c2)Cl
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(Cl)cc2)NCC1CCOCC1
• InChI: InChI=1S/C19H27ClN2O3/c1-14-12-22(13-16-10-17(20)2-3-18(16)25-14)7-4-19(23)21-11-15-5-8-24-9-6-15/h2-3,10,14-15H,4-9,11-13H2,1H3,(H,21,23)
• InChIKey: NFYKVGOTSZFEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(oxan-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(oxan-4-ylmethyl)propanamide
• Synonyms: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21006486
• LogD (pH = 7.4): 1.8292882
• Log P: 2.1595824
• Molar Refractivity: 99.1149 cm^3
• Polarizability: 38.784508 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.94
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5