1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 546511
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: N1(C(=O)CN2Cc3c(OC(C2)CC)ccc(c3)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCC1CN(CC(=O)N2CCc3c(C2)cc(c(c3)OC)OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C25H32N2O5/c1-5-20-15-26(13-19-10-21(29-2)6-7-22(19)32-20)16-25(28)27-9-8-17-11-23(30-3)24(31-4)12-18(17)14-27/h6-7,10-12,20H,5,8-9,13-16H2,1-4H3
• InChIKey: XWCXTFVYQWHHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• Synonyms: 4-[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7200058
• LogD (pH = 7.4): 2.8570848
• Log P: 2.9342844
• Molar Refractivity: 123.0497 cm^3
• Polarizability: 47.83897 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.96
• LOG S: -2.55
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 2