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

• ChemBase ID: 399280
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(CN(C(=O)Cc2c(C)cccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1ccccc1C)C
• InChI: InChI=1S/C21H30N2O2/c1-15(2)19-14-22(11-10-20(24)23(19)13-17-8-9-17)21(25)12-18-7-5-4-6-16(18)3/h4-7,15,17,19H,8-14H2,1-3H3
• InChIKey: AIKFWKLRTHWVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.033353
• Molar Refractivity: 99.8094 cm^3
• Polarizability: 38.83188 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0333526
• LogD (pH = 7.4): 3.033353

供应商提供(Chembridge)

• Log P: 3.46
• LOG S: -4.65
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0