N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 707728
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: n1c(oc2c1cc(C(=O)NCCN1CC(CC1)c1ccccc1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-16(2)23-25-20-14-18(8-9-21(20)28-23)22(27)24-11-13-26-12-10-19(15-26)17-6-4-3-5-7-17/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,24,27)
• InChIKey: RZWHVUSXDXWGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94725
• LogD (pH = 7.4): 2.7177136
• Log P: 3.6839874
• Molar Refractivity: 110.467 cm^3
• Polarizability: 43.485256 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.51
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6