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

• ChemBase ID: 394929
• Molecular Formular: C22H18N2O3S
• Molecular Mass: 390.45492
• Monoisotopic Mass: 390.10381345
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2[nH]ccc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccc[nH]1)c1csc2c1cccc2
• InChI: InChI=1S/C22H18N2O3S/c25-19-11-14(17-13-28-20-6-2-1-4-16(17)20)10-15-12-24(8-9-27-21(15)19)22(26)18-5-3-7-23-18/h1-7,10-11,13,23,25H,8-9,12H2
• InChIKey: QENVVUJEASJUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.59793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8860507
• LogD (pH = 7.4): 3.8833597
• Log P: 3.8860853
• Molar Refractivity: 109.1301 cm^3
• Polarizability: 43.659336 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.57
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2