1-methyl-N-{3-[methyl(phenyl)amino]propyl}azepane-2-carboxamide

• ChemBase ID: 588319
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: N1(C(C(=O)NCCCN(c2ccccc2)C)CCCCC1)C
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C18H29N3O/c1-20(16-10-5-3-6-11-16)15-9-13-19-18(22)17-12-7-4-8-14-21(17)2/h3,5-6,10-11,17H,4,7-9,12-15H2,1-2H3,(H,19,22)
• InChIKey: AZNNZPBYQWONHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{3-[methyl(phenyl)amino]propyl}azepane-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-{3-[methyl(phenyl)amino]propyl}azepane-2-carboxamide
• Synonyms: 1-methyl-N-{3-[methyl(phenyl)amino]propyl}-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.016893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4354093
• LogD (pH = 7.4): 1.5991424
• Log P: 2.5615017
• Molar Refractivity: 92.6629 cm^3
• Polarizability: 35.58437 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -3.66
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6