1-[3-(5-methylfuran-2-yl)butyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 520179
• Molecular Formular: C18H31N3O3S
• Molecular Mass: 369.52204
• Monoisotopic Mass: 369.20861287
• SMILES: S(=O)(=O)(N1CCN(CCC(c2oc(cc2)C)C)CCC1)N1CCCC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCCN(CC1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C18H31N3O3S/c1-16(18-7-6-17(2)24-18)8-13-19-9-5-12-21(15-14-19)25(22,23)20-10-3-4-11-20/h6-7,16H,3-5,8-15H2,1-2H3
• InChIKey: DHNHXKUQOPLNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-[3-(5-methyl-2-furyl)butyl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9827103
• LogD (pH = 7.4): 0.7050718
• Log P: 1.1428535
• Molar Refractivity: 101.0197 cm^3
• Polarizability: 39.74023 Å^3
• Polar Surface Area: 57.0 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: 1.52
• LOG S: -2.18
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 4