2-(propan-2-yl)-5-(3-propoxypiperidine-1-carbonyl)-1,3-benzoxazole

• ChemBase ID: 563742
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: n1c(oc2c1cc(C(=O)N1CC(OCCC)CCC1)cc2)C(C)C
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C19H26N2O3/c1-4-10-23-15-6-5-9-21(12-15)19(22)14-7-8-17-16(11-14)20-18(24-17)13(2)3/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3
• InChIKey: YBCIGHFETQPFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-5-(3-propoxypiperidine-1-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-isopropyl-5-(3-propoxypiperidine-1-carbonyl)-1,3-benzoxazole
• Synonyms: 2-isopropyl-5-[(3-propoxy-1-piperidinyl)carbonyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.282363
• LogD (pH = 7.4): 3.2823641
• Log P: 3.2823641
• Molar Refractivity: 92.7643 cm^3
• Polarizability: 36.798923 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.34
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 2