N,2,7-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

• ChemBase ID: 332073
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: c1(C(=O)N(Cc2nc(sc2)C)C)c2c(nc(c1)C)cc(cc2)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1cc(C)nc2c1ccc(c2)C)C
• InChI: InChI=1S/C18H19N3OS/c1-11-5-6-15-16(8-12(2)19-17(15)7-11)18(22)21(4)9-14-10-23-13(3)20-14/h5-8,10H,9H2,1-4H3
• InChIKey: CUPYGWZXAUZMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,7-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide
• IUPAC Traditional name: N,2,7-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide
• Synonyms: N,2,7-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6512382
• LogD (pH = 7.4): 2.6613567
• Log P: 2.6614869
• Molar Refractivity: 92.2233 cm^3
• Polarizability: 36.112087 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -4.07
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3