1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 605050
• Molecular Formular: C13H21N3O3S2
• Molecular Mass: 331.45414
• Monoisotopic Mass: 331.10243355
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2c(ncs2)C)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)S(=O)(=O)C)CCc1scnc1C
• InChI: InChI=1S/C13H21N3O3S2/c1-11-12(20-10-14-11)4-5-13(17)15-6-3-7-16(9-8-15)21(2,18)19/h10H,3-9H2,1-2H3
• InChIKey: MDOUJJYSANAWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 1-(methylsulfonyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7527463
• LogD (pH = 7.4): -0.7524171
• Log P: -0.75241286
• Molar Refractivity: 82.1079 cm^3
• Polarizability: 32.33779 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.35
• LOG S: -2.62
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3