2-cyclohexyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 731480
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: n1c(oc2c1ccc(C(=O)N1CCN(Cc3ncccc3)CCC1)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H30N4O2/c30-25(29-14-6-13-28(15-16-29)18-21-9-4-5-12-26-21)20-10-11-22-23(17-20)31-24(27-22)19-7-2-1-3-8-19/h4-5,9-12,17,19H,1-3,6-8,13-16,18H2
• InChIKey: UMBHYSZTGSWGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclohexyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-cyclohexyl-6-{[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3561902
• LogD (pH = 7.4): 3.3037076
• Log P: 3.3497767
• Molar Refractivity: 120.0868 cm^3
• Polarizability: 47.447548 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.36
• LOG S: -4.09
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4