2-(2-methoxyethyl)-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzoxazole

• ChemBase ID: 538437
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: n1c(oc2c1ccc(C(=O)N1CCC(CC1)CCn1nccc1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H26N4O3/c1-27-14-8-20-23-18-4-3-17(15-19(18)28-20)21(26)24-11-5-16(6-12-24)7-13-25-10-2-9-22-25/h2-4,9-10,15-16H,5-8,11-14H2,1H3
• InChIKey: DICZDTAZKPAVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-(2-methoxyethyl)-6-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzoxazole
• Synonyms: 2-(2-methoxyethyl)-6-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8686329
• LogD (pH = 7.4): 1.8687702
• Log P: 1.868772
• Molar Refractivity: 117.1088 cm^3
• Polarizability: 41.2849 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.96
• LOG S: -2.81
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7