2-(3-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 500339
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(nc2c(o1)cc(C(=O)N[C@@H]1C(=O)NCCCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C21H21N3O4/c1-27-15-6-4-5-14(11-15)21-24-16-9-8-13(12-18(16)28-21)19(25)23-17-7-2-3-10-22-20(17)26/h4-6,8-9,11-12,17H,2-3,7,10H2,1H3,(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: PWHGZXLSRVQQDE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-(3-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-methoxyphenyl)-N-[(3S)-2-oxo-3-azepanyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8340645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2183192
• LogD (pH = 7.4): 2.21832
• Log P: 2.21832
• Molar Refractivity: 112.9538 cm^3
• Polarizability: 40.983746 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.02
• LOG S: -4.21
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 3