2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase ID: 685690
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: N1(C(CN(CC(=O)Nc2noc(c2)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H30N4O2/c1-13(2)16-11-21(7-4-8-22(16)10-15-5-6-15)12-18(23)19-17-9-14(3)24-20-17/h9,13,15-16H,4-8,10-12H2,1-3H3,(H,19,20,23)
• InChIKey: GTEXZCRVMIGHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• Synonyms: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-N-(5-methylisoxazol-3-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.51

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.112511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2283962
• LogD (pH = 7.4): -0.45875788
• Log P: 1.9366945
• Molar Refractivity: 97.5271 cm^3
• Polarizability: 36.65609 Å^3
• Polar Surface Area: 61.61 Å^2