N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase ID: 376186
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCCc1oc2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H28N4O2/c1-15-6-7-16-17(13-15)25-19(21-16)5-3-8-20-18(24)14-23-10-4-9-22(2)11-12-23/h6-7,13H,3-5,8-12,14H2,1-2H3,(H,20,24)
• InChIKey: IAGIGDTYDUVVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.51722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8301873
• LogD (pH = 7.4): -0.09002368
• Log P: 1.17532
• Molar Refractivity: 98.8074 cm^3
• Polarizability: 39.38104 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.69
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6