2-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 590940
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(nc(sc1)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: Cc1scc(n1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H21N3OS/c1-13-19-15(12-22-13)17(21)18-9-5-11-20-10-4-7-14-6-2-3-8-16(14)20/h2-3,6,8,12H,4-5,7,9-11H2,1H3,(H,18,21)
• InChIKey: LFQCLJAXBUSZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.647887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3781471
• LogD (pH = 7.4): 2.6642535
• Log P: 2.6694517
• Molar Refractivity: 90.6038 cm^3
• Polarizability: 33.69139 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.56
• LOG S: -3.69
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5