N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 592830
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: n1c(scc1CCCNC(=O)C1Cc2c(OCC1)cccc2)N
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H21N3O2S/c18-17-20-14(11-23-17)5-3-8-19-16(21)13-7-9-22-15-6-2-1-4-12(15)10-13/h1-2,4,6,11,13H,3,5,7-10H2,(H2,18,20)(H,19,21)
• InChIKey: GNEMZILMDXQXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1675355
• LogD (pH = 7.4): 2.2289681
• Log P: 2.229814
• Molar Refractivity: 90.9185 cm^3
• Polarizability: 34.73026 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -3.42
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5