N-(2,5-dimethoxyphenyl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 660358
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCCN(CC1)C(=O)c1ccoc1)OC
• InChI: InChI=1S/C19H23N3O5/c1-25-15-4-5-17(26-2)16(12-15)20-19(24)22-8-3-7-21(9-10-22)18(23)14-6-11-27-13-14/h4-6,11-13H,3,7-10H2,1-2H3,(H,20,24)
• InChIKey: VVXPSZPELLMYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(2,5-dimethoxyphenyl)-4-(3-furoyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.647073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1378136
• LogD (pH = 7.4): 1.1377906
• Log P: 1.1378138
• Molar Refractivity: 100.6881 cm^3
• Polarizability: 37.389267 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.17
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 4