4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 522451
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C21H28N2O4/c1-15-18-7-6-16(25-2)12-19(18)27-20(15)21(24)23-10-5-11-26-17(14-23)13-22-8-3-4-9-22/h6-7,12,17H,3-5,8-11,13-14H2,1-2H3
• InChIKey: CWLOKFZSWLWPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-2-(1-pyrrolidinylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.90252894
• LogD (pH = 7.4): 0.8344036
• Log P: 2.0317812
• Molar Refractivity: 104.323 cm^3
• Polarizability: 41.00211 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -3.12
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 4