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

• ChemBase ID: 566092
• Molecular Formular: C19H20N2O2S
• Molecular Mass: 340.4393
• Monoisotopic Mass: 340.12454889
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1[nH]ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1[nH]ccc1)c1cccs1
• InChI: InChI=1S/C19H20N2O2S/c1-22-17-11-14(18-5-3-9-24-18)10-15-12-21(7-8-23-19(15)17)13-16-4-2-6-20-16/h2-6,9-11,20H,7-8,12-13H2,1H3
• InChIKey: PZTXCBURWAGOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-4-(1H-pyrrol-2-ylmethyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-4-(1H-pyrrol-2-ylmethyl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-4-(1H-pyrrol-2-ylmethyl)-7-(2-thienyl)-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): 2.32516
• LogD (pH = 7.4): 3.492612
• Log P: 3.5765069
• Molar Refractivity: 96.8331 cm^3
• Polarizability: 38.592354 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: 3.8
• LOG S: -4.13
• Polar Surface Area: 37.49 Å^2
• Rotatable Bonds: 3