2-butyl-4-(isoquinoline-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 350406
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C23H24N2O2/c1-2-3-11-20-16-25(15-19-10-6-7-12-22(19)27-20)23(26)21-13-17-8-4-5-9-18(17)14-24-21/h4-10,12-14,20H,2-3,11,15-16H2,1H3
• InChIKey: JVTDLYNLCCKHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-4-(isoquinoline-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-butyl-4-(isoquinoline-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-butyl-4-(3-isoquinolinylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6523848
• LogD (pH = 7.4): 4.6524043
• Log P: 4.652405
• Molar Refractivity: 106.1027 cm^3
• Polarizability: 42.242676 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.98
• LOG S: -5.09
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2