2-[(2-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 719136
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccccc1NCC(=O)O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14-8-9-15(26-14)13-22(11-10-21(2)3)19(25)16-6-4-5-7-17(16)20-12-18(23)24/h4-9,20H,10-13H2,1-3H3,(H,23,24)
• InChIKey: XDVBQIXJSQGKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[2-(dimethylamino)ethyl][(5-methyl-2-thienyl)methyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.211239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43334275
• LogD (pH = 7.4): 0.42537475
• Log P: 0.4487588
• Molar Refractivity: 105.7861 cm^3
• Polarizability: 39.25788 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: 0.7
• LOG S: -2.53
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 9