8-methoxy-2-methyl-4-(quinolin-7-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 325070
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)Cc1cc2ncccc2cc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C21H22N2O2/c1-15-12-23(14-18-7-8-19(24-2)11-21(18)25-15)13-16-5-6-17-4-3-9-22-20(17)10-16/h3-11,15H,12-14H2,1-2H3
• InChIKey: UNOKSTIGPVDRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-methyl-4-(quinolin-7-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 8-methoxy-2-methyl-4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 8-methoxy-2-methyl-4-(7-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5622014
• LogD (pH = 7.4): 3.2629812
• Log P: 3.7264779
• Molar Refractivity: 98.5108 cm^3
• Polarizability: 39.78325 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.22
• LOG S: -3.17
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2