N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 534014
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCCSCc1occc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C14H19N3O4S/c18-12-5-4-11(16-14(20)17-12)13(19)15-6-2-8-22-9-10-3-1-7-21-10/h1,3,7,11H,2,4-6,8-9H2,(H,15,19)(H2,16,17,18,20)
• InChIKey: NMDLEVDHIODNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.394383
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.28460336
• LogD (pH = 7.4): -0.2846463
• Log P: -0.28460282
• Molar Refractivity: 82.0933 cm^3
• Polarizability: 31.676016 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.07
• LOG S: -2.82
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 7