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

• ChemBase ID: 746944
• Molecular Formular: C18H14ClN3O3S
• Molecular Mass: 387.84006
• Monoisotopic Mass: 387.04444
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ncc(cc3)Cl)O)OCC2)ncsc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cscn1
• InChI: InChI=1S/C18H14ClN3O3S/c19-13-1-2-14(20-7-13)11-5-12-8-22(18(24)15-9-26-10-21-15)3-4-25-17(12)16(23)6-11/h1-2,5-7,9-10,23H,3-4,8H2
• InChIKey: LVABGAYDRLHLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8265347
• LogD (pH = 7.4): 2.8232455
• Log P: 2.827041
• Molar Refractivity: 98.266 cm^3
• Polarizability: 38.58633 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -3.1
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2