2-(4-{2-[(2-methylphenyl)carbamoyl]acetyl}morpholin-3-yl)acetic acid

• ChemBase ID: 499223
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C16H20N2O5/c1-11-4-2-3-5-13(11)17-14(19)9-15(20)18-6-7-23-10-12(18)8-16(21)22/h2-5,12H,6-10H2,1H3,(H,17,19)(H,21,22)
• InChIKey: YPVGADBBLAIBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(2-methylphenyl)carbamoyl]acetyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{2-[(2-methylphenyl)carbamoyl]acetyl}morpholin-3-yl)acetic acid
• Synonyms: (4-{3-[(2-methylphenyl)amino]-3-oxopropanoyl}morpholin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9156559
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7773305
• LogD (pH = 7.4): -2.3921552
• Log P: 0.8132782
• Molar Refractivity: 83.4506 cm^3
• Polarizability: 31.636662 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.21
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5