N-[2-(butan-2-yloxy)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 546462
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1NC(=O)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-4-18(3)28-21-9-6-5-8-19(21)24-22(27)26-13-7-12-25(14-15-26)20-10-11-23-16-17(20)2/h5-6,8-11,16,18H,4,7,12-15H2,1-3H3,(H,24,27)
• InChIKey: VUPNAKRCBKNHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(butan-2-yloxy)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(3-methylpyridin-4-yl)-N-[2-(sec-butoxy)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: N-(2-sec-butoxyphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.867801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5724795
• LogD (pH = 7.4): 2.632665
• Log P: 3.5569453
• Molar Refractivity: 113.844 cm^3
• Polarizability: 42.619213 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -4.84
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5