1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase ID: 766079
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)CN(Cc2ncccc2)CC2OCCC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H29N3O2/c1-18-9-10-22-19(14-18)6-4-12-26(22)23(27)17-25(16-21-8-5-13-28-21)15-20-7-2-3-11-24-20/h2-3,7,9-11,14,21H,4-6,8,12-13,15-17H2,1H3
• InChIKey: TUZJUAWIWYPXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]ethanone
• Synonyms: 2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.535534
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5854244
• LogD (pH = 7.4): 2.9634917
• Log P: 2.971261
• Molar Refractivity: 110.6059 cm^3
• Polarizability: 43.000668 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -3.73
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6