N-[(1-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 535854
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: n1c(oc2c1ccc(C(=O)N1CC(CNC(=O)C)CCC1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C24H27N3O4/c1-16(28)25-14-18-4-3-11-27(15-18)24(29)19-7-10-21-22(13-19)31-23(26-21)12-17-5-8-20(30-2)9-6-17/h5-10,13,18H,3-4,11-12,14-15H2,1-2H3,(H,25,28)
• InChIKey: SBBPIRWXEIIKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-3-yl)methyl]acetamide
• Synonyms: N-[(1-{[2-(4-methoxybenzyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9497703
• LogD (pH = 7.4): 1.949773
• Log P: 1.949773
• Molar Refractivity: 116.7655 cm^3
• Polarizability: 45.742653 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -4.26
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5