1-(cyclopropylmethyl)-4-(2-fluoro-4-methylbenzoyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 320614
• Molecular Formular: C20H29FN2O
• Molecular Mass: 332.4554632
• Monoisotopic Mass: 332.22639178
• SMILES: C(=O)(c1c(cc(cc1)C)F)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc(cc1F)C)C
• InChI: InChI=1S/C20H29FN2O/c1-14(2)19-13-23(10-4-9-22(19)12-16-6-7-16)20(24)17-8-5-15(3)11-18(17)21/h5,8,11,14,16,19H,4,6-7,9-10,12-13H2,1-3H3
• InChIKey: PZGDOYCRPONSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-(2-fluoro-4-methylbenzoyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-(2-fluoro-4-methylbenzoyl)-2-isopropyl-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-4-(2-fluoro-4-methylbenzoyl)-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.5776587
• LogD (pH = 7.4): 1.9738481
• Log P: 3.9190884
• Molar Refractivity: 96.4593 cm^3
• Polarizability: 36.74292 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.08
• LOG S: -4.25
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0