7-(3-chlorophenyl)-4-(morpholine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 501226
• Molecular Formular: C20H21ClN2O4
• Molecular Mass: 388.84474
• Monoisotopic Mass: 388.11898484
• SMILES: N1(C(=O)C2NCCOC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1COCCN1
• InChI: InChI=1S/C20H21ClN2O4/c21-16-3-1-2-13(9-16)14-8-15-11-23(5-7-27-19(15)18(24)10-14)20(25)17-12-26-6-4-22-17/h1-3,8-10,17,22,24H,4-7,11-12H2
• InChIKey: WVMLHRAFXCTDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(morpholine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(morpholine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-(morpholin-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.641722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71712714
• LogD (pH = 7.4): 2.1020231
• Log P: 2.261952
• Molar Refractivity: 102.2421 cm^3
• Polarizability: 41.116524 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -3.28
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2