2-({1-[2-(3-methoxyphenyl)acetyl]azepan-3-yl}amino)pyridine-3-carboxamide

• ChemBase ID: 765768
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(c(C(=O)N)cccn1)NC1CN(C(=O)Cc2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCCCC(C1)Nc1ncccc1C(=O)N
• InChI: InChI=1S/C21H26N4O3/c1-28-17-8-4-6-15(12-17)13-19(26)25-11-3-2-7-16(14-25)24-21-18(20(22)27)9-5-10-23-21/h4-6,8-10,12,16H,2-3,7,11,13-14H2,1H3,(H2,22,27)(H,23,24)
• InChIKey: VODPPOQMNRXHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[2-(3-methoxyphenyl)acetyl]azepan-3-yl}amino)pyridine-3-carboxamide
• IUPAC Traditional name: 2-({1-[2-(3-methoxyphenyl)acetyl]azepan-3-yl}amino)pyridine-3-carboxamide
• Synonyms: 2-({1-[(3-methoxyphenyl)acetyl]azepan-3-yl}amino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781372
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9596324
• LogD (pH = 7.4): 2.1526203
• Log P: 2.1557899
• Molar Refractivity: 108.7744 cm^3
• Polarizability: 40.737415 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.53
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6