7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 765611
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)Cc1nccs1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)Cc1nccs1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-9-21-13(2)18(22-12)14-7-15-10-23(11-17-20-3-6-26-17)4-5-25-19(15)16(24)8-14/h3,6-9,24H,4-5,10-11H2,1-2H3
• InChIKey: UWNNWEVXZBKAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3,6-dimethylpyrazin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.408448
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2946225
• LogD (pH = 7.4): 1.5890435
• Log P: 1.5987846
• Molar Refractivity: 99.8572 cm^3
• Polarizability: 39.82181 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -2.93
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3