N-(4-butoxyphenyl)-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 688040
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C(=O)(N1CCN(C(=O)c2occc2)CCC1)Nc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H27N3O4/c1-2-3-15-27-18-9-7-17(8-10-18)22-21(26)24-12-5-11-23(13-14-24)20(25)19-6-4-16-28-19/h4,6-10,16H,2-3,5,11-15H2,1H3,(H,22,26)
• InChIKey: TVSJZCFBZHYMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.026837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5393853
• LogD (pH = 7.4): 2.539385
• Log P: 2.5393853
• Molar Refractivity: 107.976 cm^3
• Polarizability: 40.348644 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.33
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6