7-(1-benzothiophen-3-yl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 777371
• Molecular Formular: C23H22N2O2S
• Molecular Mass: 390.49798
• Monoisotopic Mass: 390.14019895
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C3)Cc2[nH]ccc2)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc[nH]1)c1csc2c1cccc2
• InChI: InChI=1S/C23H22N2O2S/c1-26-21-12-16(20-15-28-22-7-3-2-6-19(20)22)11-17-13-25(9-10-27-23(17)21)14-18-5-4-8-24-18/h2-8,11-12,15,24H,9-10,13-14H2,1H3
• InChIKey: QUNQKWSGHFPBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.217258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.137597
• LogD (pH = 7.4): 4.521218
• Log P: 4.6753836
• Molar Refractivity: 113.2833 cm^3
• Polarizability: 46.160957 Å^3
• Polar Surface Area: 37.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.98
• LOG S: -5.25
• Polar Surface Area: 37.49 Å^2
• Rotatable Bonds: 3