9-methoxy-7-(5-methylthiophen-2-yl)-4-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 465399
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCc1ncccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCc1ccccn1)c1ccc(s1)C
• InChI: InChI=1S/C22H24N2O2S/c1-16-6-7-21(27-16)17-13-18-15-24(10-8-19-5-3-4-9-23-19)11-12-26-22(18)20(14-17)25-2/h3-7,9,13-14H,8,10-12,15H2,1-2H3
• InChIKey: FRNQJRJCYCQNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(5-methylthiophen-2-yl)-4-[2-(pyridin-2-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-(5-methylthiophen-2-yl)-4-[2-(pyridin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-(5-methyl-2-thienyl)-4-(2-pyridin-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0962923
• LogD (pH = 7.4): 3.8186955
• Log P: 4.3232946
• Molar Refractivity: 109.2734 cm^3
• Polarizability: 43.51889 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.79
• LOG S: -2.9
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5