7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 675002
• Molecular Formular: C26H29NO3S
• Molecular Mass: 435.57836
• Monoisotopic Mass: 435.18681479
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OCC1COCC1)OCCN(C2)Cc1cscc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1COCC1)Cc1cscc1
• InChI: InChI=1S/C26H29NO3S/c1-19-4-2-3-5-24(19)22-12-23-15-27(14-20-7-11-31-18-20)8-10-29-26(23)25(13-22)30-17-21-6-9-28-16-21/h2-5,7,11-13,18,21H,6,8-10,14-17H2,1H3
• InChIKey: XQBGSXVJMPTOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2966125
• LogD (pH = 7.4): 4.8503304
• Log P: 5.112112
• Molar Refractivity: 126.0476 cm^3
• Polarizability: 49.977448 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.0
• LOG S: -5.11
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6