1-(cyclopropylmethyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 461564
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)20-15-26(13-5-12-25(20)14-17-8-9-17)22(27)19-7-4-3-6-18(19)21-23-10-11-24-21/h3-4,6-7,10-11,16-17,20H,5,8-9,12-15H2,1-2H3,(H,23,24)
• InChIKey: UUIHVESGAFABMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-2-isopropyl-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-4-[2-(1H-imidazol-2-yl)benzoyl]-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77902776
• LogD (pH = 7.4): 0.98163784
• Log P: 3.1692653
• Molar Refractivity: 119.2581 cm^3
• Polarizability: 42.423916 Å^3
• Polar Surface Area: 52.23 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: 2.11
• LOG S: -3.67
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5