2-[(4-methoxyphenyl)methyl]-6-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 578461
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: n1c(oc2c1ccc(C(=O)N1CC(CN3CCCC3)CCC1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C26H31N3O3/c1-31-22-9-6-19(7-10-22)15-25-27-23-11-8-21(16-24(23)32-25)26(30)29-14-4-5-20(18-29)17-28-12-2-3-13-28/h6-11,16,20H,2-5,12-15,17-18H2,1H3
• InChIKey: VJGBQIQWIIUKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-6-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-6-[3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(4-methoxybenzyl)-6-{[3-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07105211
• LogD (pH = 7.4): 1.0697613
• Log P: 3.3523521
• Molar Refractivity: 124.932 cm^3
• Polarizability: 49.019722 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.47
• LOG S: -3.92
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5