N-cyclopentyl-1-methyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)azepane-2-carboxamide

• ChemBase ID: 523477
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1ncccc1)C1CCCC1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C27H37N3O2/c1-29-19-8-2-3-12-26(29)27(31)30(24-10-4-5-11-24)21-22-13-15-25(16-14-22)32-20-17-23-9-6-7-18-28-23/h6-7,9,13-16,18,24,26H,2-5,8,10-12,17,19-21H2,1H3
• InChIKey: MVTORXXUUADGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-methyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)azepane-2-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-methyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)azepane-2-carboxamide
• Synonyms: N-cyclopentyl-1-methyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6709305
• LogD (pH = 7.4): 3.6284146
• Log P: 4.5622425
• Molar Refractivity: 128.2985 cm^3
• Polarizability: 50.374176 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.24
• LOG S: -4.38
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8