3-[(propan-2-yl)(quinolin-4-ylmethyl)amino]propanamide

• ChemBase ID: 776181
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(CN(CCC(=O)N)C(C)C)c2c(ncc1)cccc2
• Canonical SMILES: NC(=O)CCN(C(C)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C16H21N3O/c1-12(2)19(10-8-16(17)20)11-13-7-9-18-15-6-4-3-5-14(13)15/h3-7,9,12H,8,10-11H2,1-2H3,(H2,17,20)
• InChIKey: GOXWCUIJKXVDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)(quinolin-4-ylmethyl)amino]propanamide
• IUPAC Traditional name: 3-[isopropyl(quinolin-4-ylmethyl)amino]propanamide
• Synonyms: 3-[isopropyl(quinolin-4-ylmethyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.508993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6747217
• LogD (pH = 7.4): -0.5499925
• Log P: 1.7537336
• Molar Refractivity: 80.2956 cm^3
• Polarizability: 32.60817 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -2.82
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 6