2-[(2-{[3-(azepan-1-yl)propyl](methyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 475786
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CCCN1CCCCCC1)C
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N(CCCN1CCCCCC1)C
• InChI: InChI=1S/C19H29N3O3/c1-21(11-8-14-22-12-6-2-3-7-13-22)19(25)16-9-4-5-10-17(16)20-15-18(23)24/h4-5,9-10,20H,2-3,6-8,11-15H2,1H3,(H,23,24)
• InChIKey: VOMYDQKJSGYHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[3-(azepan-1-yl)propyl](methyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[3-(azepan-1-yl)propyl](methyl)carbamoyl}phenyl)amino]acetic acid
• Synonyms: [(2-{[(3-azepan-1-ylpropyl)(methyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7302103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49286577
• LogD (pH = 7.4): -0.48718825
• Log P: -0.48605165
• Molar Refractivity: 100.8357 cm^3
• Polarizability: 37.71455 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -2.06
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8