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

• ChemBase ID: 677848
• Molecular Formular: C20H17FN2O3S
• Molecular Mass: 384.4239832
• Monoisotopic Mass: 384.09439163
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)c1c(F)cncc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccncc1F
• InChI: InChI=1S/C20H17FN2O3S/c1-12-2-3-18(27-12)13-8-14-11-23(6-7-26-19(14)17(24)9-13)20(25)15-4-5-22-10-16(15)21/h2-5,8-10,24H,6-7,11H2,1H3
• InChIKey: FQIWXYBXJPCYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoropyridine-4-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(3-fluoropyridine-4-carbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(3-fluoroisonicotinoyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3581445
• LogD (pH = 7.4): 3.3549623
• Log P: 3.3582137
• Molar Refractivity: 101.1594 cm^3
• Polarizability: 38.973087 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -3.1
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2