4-(azepane-4-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 834794
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)C2CCNCCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)C1CCNCCC1
• InChI: InChI=1S/C21H25N3O3/c25-19-12-17(16-4-2-7-23-13-16)11-18-14-24(9-10-27-20(18)19)21(26)15-3-1-6-22-8-5-15/h2,4,7,11-13,15,22,25H,1,3,5-6,8-10,14H2
• InChIKey: SNIRTFKNNHSHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-4-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(azepane-4-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(azepan-4-ylcarbonyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.54619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.802253
• LogD (pH = 7.4): -1.2336943
• Log P: 0.55034524
• Molar Refractivity: 103.3589 cm^3
• Polarizability: 41.3473 Å^3
• Polar Surface Area: 74.69 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: 1.27
• LOG S: -2.96
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 2