4-(cyclopropylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 608416
• Molecular Formular: C16H19F3N2O
• Molecular Mass: 312.3300696
• Monoisotopic Mass: 312.1449479
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C16H19F3N2O/c17-13-3-4-14(18)16(19)12(13)10-20-6-5-15(22)21(8-7-20)9-11-1-2-11/h3-4,11H,1-2,5-10H2
• InChIKey: GLYBHEVNZPCBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-(2,3,6-trifluorobenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5347679
• LogD (pH = 7.4): 2.2810595
• Log P: 2.3072064
• Molar Refractivity: 77.6225 cm^3
• Polarizability: 29.14033 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -0.5
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4