1-[3-(azepane-1-carbonyl)phenyl]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase ID: 330661
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1c(onc1CNC(=O)Nc1cc(C(=O)N2CCCCCC2)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCCC1)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C20H25N5O3/c26-19(25-10-3-1-2-4-11-25)15-6-5-7-16(12-15)22-20(27)21-13-17-23-18(28-24-17)14-8-9-14/h5-7,12,14H,1-4,8-11,13H2,(H2,21,22,27)
• InChIKey: YJNQBFKTKANECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC Traditional name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]urea
• Synonyms: N-[3-(azepan-1-ylcarbonyl)phenyl]-N'-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.672666
• LogD (pH = 7.4): 2.6726654
• Log P: 2.672666
• Molar Refractivity: 106.6885 cm^3
• Polarizability: 38.97277 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -2.77
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5