(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase ID: 777065
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(sc(cc1)CN1Cc2c(OCC1)ccc(c2)CO)c1n[nH]cc1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N3O2S/c22-12-13-1-3-17-14(9-13)10-21(7-8-23-17)11-15-2-4-18(24-15)16-5-6-19-20-16/h1-6,9,22H,7-8,10-12H2,(H,19,20)
• InChIKey: UDJZEXIPXZBSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.82712877
• LogD (pH = 7.4): 2.4520078
• Log P: 2.7894168
• Molar Refractivity: 95.649 cm^3
• Polarizability: 37.636436 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -2.22
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4