3-chloro-4-ethoxy-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]benzamide

• ChemBase ID: 415959
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCOCC2)CC1)c1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C18H25ClN2O3/c1-2-24-17-6-3-12(11-14(17)19)18(22)21-16-5-4-15(16)20-13-7-9-23-10-8-13/h3,6,11,13,15-16,20H,2,4-5,7-10H2,1H3,(H,21,22)/t15-,16+/m1/s1
• InChIKey: KBJBLJYIIYXHJX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2183475
• LogD (pH = 7.4): -0.23553053
• Log P: 1.9728578
• Molar Refractivity: 94.131 cm^3
• Polarizability: 36.766586 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: 2.16
• LOG S: -3.62
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6