4-(cyclopropylmethyl)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 737680
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(CN(C(=O)c2c(c3ncc[nH]3)cccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)19-14-25(12-9-20(27)26(19)13-16-7-8-16)22(28)18-6-4-3-5-17(18)21-23-10-11-24-21/h3-6,10-11,15-16,19H,7-9,12-14H2,1-2H3,(H,23,24)
• InChIKey: VBBMIDCWJWJCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8804572
• LogD (pH = 7.4): 2.4271278
• Log P: 2.4460666
• Molar Refractivity: 118.7732 cm^3
• Polarizability: 42.092308 Å^3
• Polar Surface Area: 69.3 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: 1.11
• LOG S: -2.92
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5