N-cyclohexyl-3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]propanamide

• ChemBase ID: 680748
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(N1CCN(CCC(=O)NC2CCCCC2)CCC1)c1occc1
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H29N3O3/c23-18(20-16-6-2-1-3-7-16)9-12-21-10-5-11-22(14-13-21)19(24)17-8-4-15-25-17/h4,8,15-16H,1-3,5-7,9-14H2,(H,20,23)
• InChIKey: OVUPDZXWMOBSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]propanamide
• Synonyms: N-cyclohexyl-3-[4-(2-furoyl)-1,4-diazepan-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0650278
• LogD (pH = 7.4): 0.65520006
• Log P: 1.1695642
• Molar Refractivity: 96.7533 cm^3
• Polarizability: 37.11016 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.19
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5