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

• ChemBase ID: 379941
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)C2OCCNC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CNCCO1
• InChI: InChI=1S/C16H22N2O4/c1-20-13-7-11-3-5-18(10-12(11)8-14(13)21-2)16(19)15-9-17-4-6-22-15/h7-8,15,17H,3-6,9-10H2,1-2H3
• InChIKey: VLPZXLQJNCUSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(morpholine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-(morpholine-2-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-(2-morpholinylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.949228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8253363
• LogD (pH = 7.4): -0.12894553
• Log P: 0.36798927
• Molar Refractivity: 82.062 cm^3
• Polarizability: 32.08392 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.02
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3