2-{4-[(morpholine-4-carbonyl)amino]phenyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid

• ChemBase ID: 669523
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(C(=O)O)c2ccc(NC(=O)N3CCOCC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)C(N1CCc2c(C1)cccc2)c1ccc(cc1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C22H25N3O4/c26-21(27)20(25-10-9-16-3-1-2-4-18(16)15-25)17-5-7-19(8-6-17)23-22(28)24-11-13-29-14-12-24/h1-8,20H,9-15H2,(H,23,28)(H,26,27)
• InChIKey: QMMUEXVNXCJHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(morpholine-4-carbonyl)amino]phenyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
• IUPAC Traditional name: 3,4-dihydro-1H-isoquinolin-2-yl[4-(morpholine-4-carbonylamino)phenyl]acetic acid
• Synonyms: 3,4-dihydroisoquinolin-2(1H)-yl{4-[(morpholin-4-ylcarbonyl)amino]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1879262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22710136
• LogD (pH = 7.4): -0.2378038
• Log P: -0.22704431
• Molar Refractivity: 110.7604 cm^3
• Polarizability: 41.86699 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -5.56
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4