2-[N-benzyl-3-(1,2-oxazinan-2-yl)propanamido]acetic acid

• ChemBase ID: 750006
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N(C(=O)CCN1OCCCC1)(CC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CN(C(=O)CCN1CCCCO1)Cc1ccccc1
• InChI: InChI=1S/C16H22N2O4/c19-15(8-10-18-9-4-5-11-22-18)17(13-16(20)21)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H,20,21)
• InChIKey: ISRFZJPLOABCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-benzyl-3-(1,2-oxazinan-2-yl)propanamido]acetic acid
• IUPAC Traditional name: [N-benzyl-3-(1,2-oxazinan-2-yl)propanamido]acetic acid
• Synonyms: {benzyl[3-(1,2-oxazinan-2-yl)propanoyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.020449
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76287466
• LogD (pH = 7.4): -2.4034462
• Log P: 0.5341971
• Molar Refractivity: 81.5781 cm^3
• Polarizability: 31.976522 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -3.63
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7