2-methoxy-5-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 661562
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(C(=O)N)c(ccc(NC(=O)NCCN2CCCC2)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)NCCN1CCCC1
• InChI: InChI=1S/C15H22N4O3/c1-22-13-5-4-11(10-12(13)14(16)20)18-15(21)17-6-9-19-7-2-3-8-19/h4-5,10H,2-3,6-9H2,1H3,(H2,16,20)(H2,17,18,21)
• InChIKey: MYNBHFIJDDJQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-methoxy-5-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 2-methoxy-5-({[(2-pyrrolidin-1-ylethyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222983
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6707356
• LogD (pH = 7.4): -0.9224827
• Log P: 0.21849774
• Molar Refractivity: 85.5961 cm^3
• Polarizability: 31.732594 Å^3
• Polar Surface Area: 96.69 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: 0.69
• LOG S: -2.02
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6