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

• ChemBase ID: 516217
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: N1(C(=O)CN(CC(C1)OCC1CC1)C/C=C/c1occc1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(C/C=C/c2ccco2)CC(CN1CCCN1CCCC1=O)OCC1CC1
• InChI: InChI=1S/C23H33N3O4/c27-22-7-2-11-25(22)12-4-13-26-16-21(30-18-19-8-9-19)15-24(17-23(26)28)10-1-5-20-6-3-14-29-20/h1,3,5-6,14,19,21H,2,4,7-13,15-18H2/b5-1+
• InChIKey: WSELZSDZLPCUSP-ORCRQEGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-4-[(2E)-3-(2-furyl)-2-propen-1-yl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18180043
• LogD (pH = 7.4): 0.837541
• Log P: 0.8575432
• Molar Refractivity: 115.7481 cm^3
• Polarizability: 44.48435 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.31
• LOG S: -0.75
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 10