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

• ChemBase ID: 448218
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: s1c(ccc1CN1Cc2c(OCC1)ccc(c2)CO)C1OCCCC1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C20H25NO3S/c22-14-15-4-6-18-16(11-15)12-21(8-10-24-18)13-17-5-7-20(25-17)19-3-1-2-9-23-19/h4-7,11,19,22H,1-3,8-10,12-14H2
• InChIKey: UCXBQLJKXUXKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.683955
• LogD (pH = 7.4): 3.1661825
• Log P: 3.3738005
• Molar Refractivity: 100.5767 cm^3
• Polarizability: 39.033733 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -2.66
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4