N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase ID: 445858
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)CCCCC1)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-24-16-7-6-15-9-14(13-25-17(15)10-16)11-20-18(22)12-21-8-4-2-3-5-19(21)23/h6-7,10,14H,2-5,8-9,11-13H2,1H3,(H,20,22)
• InChIKey: VCXNHWXNTXEZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-oxoazepan-1-yl)acetamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-oxoazepan-1-yl)acetamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(2-oxoazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.24258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0587093
• LogD (pH = 7.4): 1.0587093
• Log P: 1.0587093
• Molar Refractivity: 94.0953 cm^3
• Polarizability: 36.599705 Å^3
• Polar Surface Area: 67.87 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: 1.74
• LOG S: -3.21
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5