1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase ID: 740662
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: N1(C(CN(C(=O)CCc2cc(no2)O)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCc1onc(c1)O)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)16-12-21(9-3-8-20(16)11-14-4-5-14)18(23)7-6-15-10-17(22)19-24-15/h10,13-14,16H,3-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: ZNLCBKXGPSABHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• Synonyms: 5-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}isoxazol-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.96942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34825003
• LogD (pH = 7.4): 0.9210137
• Log P: 0.9269687
• Molar Refractivity: 93.622 cm^3
• Polarizability: 35.83427 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -3.76
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6