4-(cyclopropylmethyl)-1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 475321
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(CN(C(=O)c2c3nc([nH]c3ccc2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cccc2c1nc([nH]2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-13(2)18-12-24(10-9-19(26)25(18)11-15-7-8-15)21(27)16-5-4-6-17-20(16)23-14(3)22-17/h4-6,13,15,18H,7-12H2,1-3H3,(H,22,23)
• InChIKey: XXPVUKUZXZULAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.508408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7545083
• LogD (pH = 7.4): 1.9459127
• Log P: 1.9490893
• Molar Refractivity: 104.068 cm^3
• Polarizability: 41.09372 Å^3
• Polar Surface Area: 69.3 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: 1.36
• LOG S: -3.05
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4