2-[4-(6-chloro-2-methylquinoline-4-carbonyl)morpholin-3-yl]acetic acid

• ChemBase ID: 772648
• Molecular Formular: C17H17ClN2O4
• Molecular Mass: 348.78088
• Monoisotopic Mass: 348.08768471
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)c1c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C17H17ClN2O4/c1-10-6-14(13-7-11(18)2-3-15(13)19-10)17(23)20-4-5-24-9-12(20)8-16(21)22/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,21,22)
• InChIKey: IPXUWIRZSHRDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-chloro-2-methylquinoline-4-carbonyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-(6-chloro-2-methylquinoline-4-carbonyl)morpholin-3-yl]acetic acid
• Synonyms: {4-[(6-chloro-2-methyl-4-quinolinyl)carbonyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0651207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26060915
• LogD (pH = 7.4): -1.4078442
• Log P: 1.557612
• Molar Refractivity: 87.7761 cm^3
• Polarizability: 34.972622 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.42
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3