2-[(3-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 478889
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(NC[C@@H]1Oc2c(CC1)cccc2)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H20N2O4/c22-18(23)12-20-15-6-3-5-14(10-15)19(24)21-11-16-9-8-13-4-1-2-7-17(13)25-16/h1-7,10,16,20H,8-9,11-12H2,(H,21,24)(H,22,23)/t16-/m1/s1
• InChIKey: AOAJDCVZDMAZGN-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.321665
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4735298
• LogD (pH = 7.4): -1.052297
• Log P: 1.454328
• Molar Refractivity: 94.4445 cm^3
• Polarizability: 35.346684 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.63
• LOG S: -3.93
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6