4-(cyclopropylmethyl)-N,N-dimethyl-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-sulfonamide

• ChemBase ID: 617383
• Molecular Formular: C14H27N3O3S
• Molecular Mass: 317.44748
• Monoisotopic Mass: 317.17731274
• SMILES: S(=O)(=O)(N1CC(N(C(=O)CC1)CC1CC1)C(C)C)N(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H27N3O3S/c1-11(2)13-10-16(21(19,20)15(3)4)8-7-14(18)17(13)9-12-5-6-12/h11-13H,5-10H2,1-4H3
• InChIKey: COLMGQGHLJQQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-N,N-dimethyl-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-sulfonamide
• IUPAC Traditional name: 4-(cyclopropylmethyl)-3-isopropyl-N,N-dimethyl-5-oxo-1,4-diazepane-1-sulfonamide
• Synonyms: 4-(cyclopropylmethyl)-3-isopropyl-N,N-dimethyl-5-oxo-1,4-diazepane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17192659
• LogD (pH = 7.4): 0.17192847
• Log P: 0.17192848
• Molar Refractivity: 82.2154 cm^3
• Polarizability: 33.142746 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.13
• LOG S: -2.94
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3