N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

• ChemBase ID: 655595
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(cc1)OC)C1N(C)CCCCC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1CCCCCN1C)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c1-25-15-5-3-4-8-22(25)23(27)26(18-20-7-6-14-24-17-20)16-13-19-9-11-21(28-2)12-10-19/h6-7,9-12,14,17,22H,3-5,8,13,15-16,18H2,1-2H3
• InChIKey: LWJCPSAEIOPUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4724042
• LogD (pH = 7.4): 2.2867825
• Log P: 3.1777172
• Molar Refractivity: 112.4631 cm^3
• Polarizability: 43.80814 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.22
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7