7-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,3-diazepane-2,4-dione

• ChemBase ID: 501648
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: N1(C(=O)C2NC(=O)NC(=O)CC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C17H21N3O5/c1-24-13-7-10-5-6-20(9-11(10)8-14(13)25-2)16(22)12-3-4-15(21)19-17(23)18-12/h7-8,12H,3-6,9H2,1-2H3,(H2,18,19,21,23)
• InChIKey: XBGUOZJGCMVZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-diazepane-2,4-dione
• Synonyms: 7-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.358561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14517891
• LogD (pH = 7.4): -0.14522555
• Log P: -0.14517832
• Molar Refractivity: 88.7946 cm^3
• Polarizability: 34.20072 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.25
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3