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

• ChemBase ID: 314014
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: N1(C(=O)CN(Cc2oc3c(c2)cccc3)CC(C1)OCC1CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCC1CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H33N3O4/c29-24-7-3-10-27(24)11-4-12-28-16-22(31-18-19-8-9-19)15-26(17-25(28)30)14-21-13-20-5-1-2-6-23(20)32-21/h1-2,5-6,13,19,22H,3-4,7-12,14-18H2
• InChIKey: SXPJPTMYHYCGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-ylmethyl)-6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(1-benzofuran-2-ylmethyl)-6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• Synonyms: 4-(1-benzofuran-2-ylmethyl)-6-(cyclopropylmethoxy)-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): -0.22340083
• LogD (pH = 7.4): 1.1266552
• Log P: 1.2665054
• Molar Refractivity: 121.7572 cm^3
• Polarizability: 48.45741 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.07
• LOG S: -1.27
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 9