2-[(2-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 855849
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C20H21N3O4/c1-13-8-9-16-17(11-13)27-18(23-16)7-4-10-21-20(26)14-5-2-3-6-15(14)22-12-19(24)25/h2-3,5-6,8-9,11,22H,4,7,10,12H2,1H3,(H,21,26)(H,24,25)
• InChIKey: RDUTYDDAZNCZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.954229
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2772062
• LogD (pH = 7.4): -0.3523746
• Log P: 2.8316782
• Molar Refractivity: 101.4118 cm^3
• Polarizability: 38.879093 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.59
• LOG S: -4.09
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 8