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

• ChemBase ID: 367483
• Molecular Formular: C18H16ClN3O2S
• Molecular Mass: 373.85654
• Monoisotopic Mass: 373.06517545
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1nccs1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1nccs1
• InChI: InChI=1S/C18H16ClN3O2S/c19-14-1-2-15(21-9-14)12-7-13-10-22(11-17-20-3-6-25-17)4-5-24-18(13)16(23)8-12/h1-3,6-9,23H,4-5,10-11H2
• InChIKey: MQAUFWOLITWCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8287652
• LogD (pH = 7.4): 3.1478157
• Log P: 3.1577613
• Molar Refractivity: 97.6359 cm^3
• Polarizability: 39.06724 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -3.56
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3