2-({2-[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 698285
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)NC1c2c(CCC1)cccc2
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C19H20N2O3/c22-18(23)12-20-16-10-4-3-9-15(16)19(24)21-17-11-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-10,17,20H,5,7,11-12H2,(H,21,24)(H,22,23)
• InChIKey: ADKNJWOFIBHPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenyl}amino)acetic acid
• Synonyms: ({2-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.691613
• LogD (pH = 7.4): 0.115695454
• Log P: 3.3615897
• Molar Refractivity: 93.1059 cm^3
• Polarizability: 34.648712 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.833808
• H Acceptors: 4
• H Donor: 3

供应商提供(Chembridge)

• Log P: 3.51
• LOG S: -4.57
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 3