{4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 373263
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H18N4O3/c25-13-14-1-2-18-16(9-14)12-24(7-8-27-18)20(26)17-10-22-19(23-11-17)15-3-5-21-6-4-15/h1-6,9-11,25H,7-8,12-13H2
• InChIKey: OYNJIDXRMDFCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: (4-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.0065988
• LogD (pH = 7.4): 1.0085166
• Log P: 1.0085411
• Molar Refractivity: 110.771 cm^3
• Polarizability: 38.27874 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.991078
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.42
• LOG S: -2.79
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6