2,6-dimethyl-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]quinoline

• ChemBase ID: 682044
• Molecular Formular: C19H18N2OS
• Molecular Mass: 322.42402
• Monoisotopic Mass: 322.11398421
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)C(c2sccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C19H18N2OS/c1-12-5-6-16-14(10-12)15(11-13(2)20-16)19(22)21-8-7-17(21)18-4-3-9-23-18/h3-6,9-11,17H,7-8H2,1-2H3
• InChIKey: ACMXVTXCLBERBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,6-dimethyl-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]quinoline
• Synonyms: 2,6-dimethyl-4-{[2-(2-thienyl)azetidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6543012
• LogD (pH = 7.4): 3.6591783
• Log P: 3.6592407
• Molar Refractivity: 92.5529 cm^3
• Polarizability: 36.351364 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.67
• LOG S: -3.83
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2