1-[5-(methoxymethyl)furan-2-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 490366
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: c1(C(=O)N2CCN(Cc3sccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H22N2O3S/c1-21-13-14-5-6-16(22-14)17(20)19-8-3-7-18(9-10-19)12-15-4-2-11-23-15/h2,4-6,11H,3,7-10,12-13H2,1H3
• InChIKey: IJUGKFORFMIQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[5-(methoxymethyl)-2-furoyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34432423
• LogD (pH = 7.4): 1.3031495
• Log P: 1.6716965
• Molar Refractivity: 91.1833 cm^3
• Polarizability: 34.526623 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -3.0
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5