9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 851561
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc2c(c1)CCCN2C)c1cccc(n1)OC
• InChI: InChI=1S/C27H31N3O3/c1-29-11-5-6-20-14-19(9-10-24(20)29)17-30-12-13-33-27-22(18-30)15-21(16-25(27)31-2)23-7-4-8-26(28-23)32-3/h4,7-10,14-16H,5-6,11-13,17-18H2,1-3H3
• InChIKey: FLNDKXNREAIAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9658866
• LogD (pH = 7.4): 4.6320424
• Log P: 4.9969387
• Molar Refractivity: 131.8939 cm^3
• Polarizability: 51.570293 Å^3
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.35
• LOG S: -5.33
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 3