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

• ChemBase ID: 552341
• Molecular Formular: C23H18N2O3S
• Molecular Mass: 402.46562
• Monoisotopic Mass: 402.10381345
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2ccncc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccncc1)c1csc2c1cccc2
• InChI: InChI=1S/C23H18N2O3S/c26-20-12-16(19-14-29-21-4-2-1-3-18(19)21)11-17-13-25(9-10-28-22(17)20)23(27)15-5-7-24-8-6-15/h1-8,11-12,14,26H,9-10,13H2
• InChIKey: MXWIWJIIBVMJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-(pyridine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-(pyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1-benzothien-3-yl)-4-isonicotinoyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.66571
• LogD (pH = 7.4): 3.665767
• Log P: 3.6685276
• Molar Refractivity: 112.3369 cm^3
• Polarizability: 45.051125 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: 3.53
• LOG S: -5.15
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2