N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 754245
• Molecular Formular: C25H26ClN3O2
• Molecular Mass: 435.94584
• Monoisotopic Mass: 435.17135477
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)CC(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)CN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C25H26ClN3O2/c1-17-3-8-23-21(13-17)15-29(14-18(2)31-23)16-24(30)28-25(20-9-11-27-12-10-20)19-4-6-22(26)7-5-19/h3-13,18,25H,14-16H2,1-2H3,(H,28,30)
• InChIKey: OMNCVFCVVCAPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• Synonyms: N-[(4-chlorophenyl)(4-pyridinyl)methyl]-2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.22787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1019688
• LogD (pH = 7.4): 4.2413
• Log P: 4.305245
• Molar Refractivity: 122.9017 cm^3
• Polarizability: 47.80357 Å^3
• Polar Surface Area: 54.46 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: 4.62
• LOG S: -5.49
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5