2-[(2-{[2-(diethylamino)ethyl](methyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 843245
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1ccccc1NCC(=O)O)C)CC
• InChI: InChI=1S/C16H25N3O3/c1-4-19(5-2)11-10-18(3)16(22)13-8-6-7-9-14(13)17-12-15(20)21/h6-9,17H,4-5,10-12H2,1-3H3,(H,20,21)
• InChIKey: LAULIXLAIKHHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[2-(diethylamino)ethyl](methyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[2-(diethylamino)ethyl](methyl)carbamoyl}phenyl)amino]acetic acid
• Synonyms: [(2-{[[2-(diethylamino)ethyl](methyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7408535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1337006
• LogD (pH = 7.4): -1.1341977
• Log P: -1.1276938
• Molar Refractivity: 88.7245 cm^3
• Polarizability: 32.923897 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.42
• LOG S: -2.4
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 9