{4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 556481
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H18N4O3/c24-11-14-4-5-18-16(8-14)10-22(6-7-26-18)19(25)15-2-1-3-17(9-15)23-12-20-21-13-23/h1-5,8-9,12-13,24H,6-7,10-11H2
• InChIKey: XMTCHMJCDCYMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[3-(1,2,4-triazol-4-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: {4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7017424
• LogD (pH = 7.4): 0.7018765
• Log P: 0.7018782
• Molar Refractivity: 109.0171 cm^3
• Polarizability: 36.88989 Å^3
• Polar Surface Area: 80.48 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: -0.15
• LOG S: -2.94
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3