4-(cyclopropylmethyl)-1-[(3-methylquinoxalin-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 500926
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)CCN(Cc2nc3c(nc2C)cccc3)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C22H30N4O/c1-15(2)21-14-25(11-10-22(27)26(21)12-17-8-9-17)13-20-16(3)23-18-6-4-5-7-19(18)24-20/h4-7,15,17,21H,8-14H2,1-3H3
• InChIKey: IPKHPJIMUHTGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9402597
• LogD (pH = 7.4): 2.4756212
• Log P: 2.7218454
• Molar Refractivity: 105.8494 cm^3
• Polarizability: 43.0586 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.4
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5