2-(3-phenylpropyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 369803
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N[C@@H]1CC[C@H](CC1)O)c2
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-19-12-10-18(11-13-19)24-23(27)17-9-14-21-20(15-17)25-22(28-21)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9,14-15,18-19,26H,4,7-8,10-13H2,(H,24,27)/t18-,19-
• InChIKey: ORBGZVREBRWDHV-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-(3-phenylpropyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.653274
• LogD (pH = 7.4): 3.6532755
• Log P: 3.6532757
• Molar Refractivity: 107.7465 cm^3
• Polarizability: 42.566196 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -5.94
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6