7-(5-chloropyridin-2-yl)-4-cyclobutanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 717817
• Molecular Formular: C19H19ClN2O3
• Molecular Mass: 358.81876
• Monoisotopic Mass: 358.10842016
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCC1
• InChI: InChI=1S/C19H19ClN2O3/c20-15-4-5-16(21-10-15)13-8-14-11-22(19(24)12-2-1-3-12)6-7-25-18(14)17(23)9-13/h4-5,8-10,12,23H,1-3,6-7,11H2
• InChIKey: FSAAPDYBXBRZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-chloropyridin-2-yl)-4-cyclobutanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(5-chloropyridin-2-yl)-4-cyclobutanecarbonyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(5-chloropyridin-2-yl)-4-(cyclobutylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1520824
• LogD (pH = 7.4): 3.148793
• Log P: 3.1525881
• Molar Refractivity: 94.7593 cm^3
• Polarizability: 38.016575 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.81
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2