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

• ChemBase ID: 834428
• Molecular Formular: C19H15ClN4O3
• Molecular Mass: 382.8004
• Monoisotopic Mass: 382.08326804
• SMILES: N1(C(=O)c2cncnc2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cncnc1
• InChI: InChI=1S/C19H15ClN4O3/c20-15-1-2-16(23-9-15)12-5-13-10-24(3-4-27-18(13)17(25)6-12)19(26)14-7-21-11-22-8-14/h1-2,5-9,11,25H,3-4,10H2
• InChIKey: JHDDNRSODJRQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8583802
• LogD (pH = 7.4): 1.8550919
• Log P: 1.8588874
• Molar Refractivity: 100.0939 cm^3
• Polarizability: 38.989723 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.09
• LOG S: -3.38
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2