2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase ID: 742083
• Molecular Formular: C28H30N4O3S
• Molecular Mass: 502.6278
• Monoisotopic Mass: 502.20386184
• SMILES: c1(c2cc(CN3CCOCC3)c(OCC(=O)NC(c3nccs3)C)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C(NC(c1nccs1)C)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C28H30N4O3S/c1-19-15-24(23-5-3-4-6-25(23)30-19)21-7-8-26(22(16-21)17-32-10-12-34-13-11-32)35-18-27(33)31-20(2)28-29-9-14-36-28/h3-9,14-16,20H,10-13,17-18H2,1-2H3,(H,31,33)
• InChIKey: ZOEJAZXQWBLRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• Synonyms: 2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.47
• LOG S: -4.78
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.1003406
• LogD (pH = 7.4): 3.3309536
• Log P: 3.3946345
• Molar Refractivity: 140.2328 cm^3
• Polarizability: 56.97472 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 12.477808
• H Acceptors: 6