4-[(1-methyl-1H-pyrrol-2-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 713698
• Molecular Formular: C19H20N2O2S
• Molecular Mass: 340.4393
• Monoisotopic Mass: 340.12454889
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1n(ccc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cccn1C)c1cccs1
• InChI: InChI=1S/C19H20N2O2S/c1-20-6-2-4-16(20)13-21-7-8-23-19-15(12-21)10-14(11-17(19)22)18-5-3-9-24-18/h2-6,9-11,22H,7-8,12-13H2,1H3
• InChIKey: VPJMJJWZOCMBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-pyrrol-2-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(1-methylpyrrol-2-yl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(1-methyl-1H-pyrrol-2-yl)methyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5180025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4467802
• LogD (pH = 7.4): 3.5747845
• Log P: 3.6542888
• Molar Refractivity: 97.2475 cm^3
• Polarizability: 38.43641 Å^3
• Polar Surface Area: 37.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -4.08
• Polar Surface Area: 37.63 Å^2
• Rotatable Bonds: 3