6-(cyclopropylmethoxy)-4-(furan-3-carbonyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase ID: 460026
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: N1(C(=O)c2cocc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1cocc1
• InChI: InChI=1S/C22H26N2O5/c1-27-19-4-2-3-17(9-19)10-23-11-20(29-14-16-5-6-16)12-24(13-21(23)25)22(26)18-7-8-28-15-18/h2-4,7-9,15-16,20H,5-6,10-14H2,1H3
• InChIKey: IAZFTXNOVWXCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-4-(furan-3-carbonyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-4-(furan-3-carbonyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-4-(3-furoyl)-1-(3-methoxybenzyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.388556
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7185223
• LogD (pH = 7.4): 1.7185223
• Log P: 1.7185223
• Molar Refractivity: 106.9059 cm^3
• Polarizability: 41.040234 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.19
• LOG S: -1.68
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 6