2-[(3-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 787734
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(C(CNC(=O)c2cc(NCC(=O)O)ccc2)N(C)C)c(ccs1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-7-8-25-17(12)15(21(2)3)10-20-18(24)13-5-4-6-14(9-13)19-11-16(22)23/h4-9,15,19H,10-11H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: QQTOFPKBNFLASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0712476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5612414
• LogD (pH = 7.4): -0.5457174
• Log P: -0.512582
• Molar Refractivity: 100.5445 cm^3
• Polarizability: 37.41815 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.04
• LOG S: -3.18
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8