N-[3-({[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}amino)-4-methoxyphenyl]acetamide

• ChemBase ID: 741792
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1OC)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(cc1NC(=O)NC[C@H]1CCc2c(O1)cccc2)NC(=O)C
• InChI: InChI=1S/C20H23N3O4/c1-13(24)22-15-8-10-19(26-2)17(11-15)23-20(25)21-12-16-9-7-14-5-3-4-6-18(14)27-16/h3-6,8,10-11,16H,7,9,12H2,1-2H3,(H,22,24)(H2,21,23,25)/t16-/m1/s1
• InChIKey: ZDJGOXPMCZHSQR-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.828583
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3693995
• LogD (pH = 7.4): 2.3693843
• Log P: 2.3693995
• Molar Refractivity: 103.9536 cm^3
• Polarizability: 38.74853 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.93
• LOG S: -4.4
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 5