5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole

• ChemBase ID: 711737
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N1CCN(CC1)CCOC)c2
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-29-17-16-26-12-14-27(15-13-26)24(28)20-10-11-22-21(18-20)25-23(30-22)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-11,18H,5,8-9,12-17H2,1H3
• InChIKey: YDBWXOMHBDSKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(3-phenylpropyl)-1,3-benzoxazole
• Synonyms: 5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-2-(3-phenylpropyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.060526
• LogD (pH = 7.4): 3.1891148
• Log P: 3.2645438
• Molar Refractivity: 117.0531 cm^3
• Polarizability: 46.008595 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.69
• LOG S: -3.56
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7