N-(3-cyanophenyl)-4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 746664
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(CN(C(=O)Nc2cc(C#N)ccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H26N4O2/c1-14(2)18-13-23(9-8-19(25)24(18)12-15-6-7-15)20(26)22-17-5-3-4-16(10-17)11-21/h3-5,10,14-15,18H,6-9,12-13H2,1-2H3,(H,22,26)
• InChIKey: CIIWOPZTOATNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)-4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(3-cyanophenyl)-4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carboxamide
• Synonyms: N-(3-cyanophenyl)-4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.048383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4493866
• LogD (pH = 7.4): 2.4493861
• Log P: 2.449387
• Molar Refractivity: 100.8997 cm^3
• Polarizability: 38.18769 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -4.25
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 4