2-(2,3-dimethylphenoxy)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]acetamide

• ChemBase ID: 519541
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N([C@@H]1[C@H](NC2CCOCC2)CC1)C(=O)COc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCOCC1)COc1cccc(c1C)C
• InChI: InChI=1S/C19H28N2O3/c1-13-4-3-5-18(14(13)2)24-12-19(22)21-17-7-6-16(17)20-15-8-10-23-11-9-15/h3-5,15-17,20H,6-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: GQXNARTWUAIDRM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenoxy)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]acetamide
• IUPAC Traditional name: 2-(2,3-dimethylphenoxy)-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]acetamide
• Synonyms: 2-(2,3-dimethylphenoxy)-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.419462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.332002
• LogD (pH = 7.4): -0.34950998
• Log P: 1.8592484
• Molar Refractivity: 93.4884 cm^3
• Polarizability: 36.761665 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.12
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6