N-[3-(1H-imidazol-5-yl)phenyl]-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 333158
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C(=O)(N1CCN(C(=O)C2OCCC2)CCC1)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCCO1)Nc1cccc(c1)c1[nH]cnc1
• InChI: InChI=1S/C20H25N5O3/c26-19(18-6-2-11-28-18)24-7-3-8-25(10-9-24)20(27)23-16-5-1-4-15(12-16)17-13-21-14-22-17/h1,4-5,12-14,18H,2-3,6-11H2,(H,21,22)(H,23,27)
• InChIKey: ZJRZEDVBZLBCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-5-yl)phenyl]-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[3-(3H-imidazol-4-yl)phenyl]-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(1H-imidazol-5-yl)phenyl]-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.227514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15414214
• LogD (pH = 7.4): 0.30525893
• Log P: 0.35112512
• Molar Refractivity: 106.286 cm^3
• Polarizability: 41.11925 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.5
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3