2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase ID: 434126
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: c1scc(n1)Cn1ccnc1C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H19N5OS/c1-2-4-17-16(3-1)22-19(25-17)23-8-5-14(6-9-23)18-20-7-10-24(18)11-15-12-26-13-21-15/h1-4,7,10,12-14H,5-6,8-9,11H2
• InChIKey: KUSQWRWZBFDOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-benzoxazole
• Synonyms: 2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1312203
• LogD (pH = 7.4): 2.9495337
• Log P: 3.07487
• Molar Refractivity: 100.0122 cm^3
• Polarizability: 38.892475 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.78
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4