1-(furan-3-carbonyl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane

• ChemBase ID: 511002
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C19H23N3O3S/c23-18(14-6-12-25-13-14)21-8-2-9-22(11-10-21)19(24)17-5-4-16(26-17)15-3-1-7-20-15/h4-6,12-13,15,20H,1-3,7-11H2
• InChIKey: DZBMQBBMXCAQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane
• Synonyms: 1-(3-furoyl)-4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6944668
• LogD (pH = 7.4): -0.5520315
• Log P: 1.468866
• Molar Refractivity: 100.4336 cm^3
• Polarizability: 37.82411 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -2.26
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3