6-(cyclopropylmethoxy)-4-(furan-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase ID: 378559
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: N1(C(=O)c2cocc2)CC(=O)N(CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCC1CC1)C(=O)c1cocc1
• InChI: InChI=1S/C21H29N3O5/c25-19-3-1-7-22(19)8-2-9-23-11-18(29-14-16-4-5-16)12-24(13-20(23)26)21(27)17-6-10-28-15-17/h6,10,15-16,18H,1-5,7-9,11-14H2
• InChIKey: UFQFSHCTXZIGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-4-(furan-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-4-(furan-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-4-(3-furoyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.435461
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.31577805
• LogD (pH = 7.4): -0.31577796
• Log P: -0.31577796
• Molar Refractivity: 105.8811 cm^3
• Polarizability: 40.515663 Å^3
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -0.01
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 8