1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 534988
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccoc1)CCc1scnc1C
• InChI: InChI=1S/C17H21N3O3S/c1-13-15(24-12-18-13)3-4-16(21)19-6-2-7-20(9-8-19)17(22)14-5-10-23-11-14/h5,10-12H,2-4,6-9H2,1H3
• InChIKey: BZGSYBAZMYOZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74663484
• LogD (pH = 7.4): 0.7469641
• Log P: 0.74696827
• Molar Refractivity: 91.6908 cm^3
• Polarizability: 34.45174 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -2.44
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4