N-[(2-methoxyphenyl)methyl]-2-{[(3S)-2-oxoazepan-3-yl]amino}acetamide

• ChemBase ID: 851207
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C1(=O)NCCCC[C@@H]1NCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN[C@H]1CCCCNC1=O
• InChI: InChI=1S/C16H23N3O3/c1-22-14-8-3-2-6-12(14)10-19-15(20)11-18-13-7-4-5-9-17-16(13)21/h2-3,6,8,13,18H,4-5,7,9-11H2,1H3,(H,17,21)(H,19,20)/t13-/m0/s1
• InChIKey: XVQJQJZGBSYKJG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-2-{[(3S)-2-oxoazepan-3-yl]amino}acetamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-2-{[(3S)-2-oxoazepan-3-yl]amino}acetamide
• Synonyms: N-(2-methoxybenzyl)-2-{[(3S)-2-oxoazepan-3-yl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901916
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9114686
• LogD (pH = 7.4): -0.23021509
• Log P: 0.22567932
• Molar Refractivity: 83.2635 cm^3
• Polarizability: 32.64192 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.86
• LOG S: -2.17
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6