N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase ID: 655843
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: c1(C(=O)NC2Cc3c(OC2)cccc3)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H19N3O4/c25-20(23-15-10-14-6-4-5-9-18(14)28-12-15)17-11-22-19(24-21(17)26)13-27-16-7-2-1-3-8-16/h1-9,11,15H,10,12-13H2,(H,23,25)(H,22,24,26)
• InChIKey: ZGBOYSGVCRTYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.570521
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7442837
• LogD (pH = 7.4): 3.7440028
• Log P: 3.7442875
• Molar Refractivity: 103.1103 cm^3
• Polarizability: 39.176117 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.02
• LOG S: -4.53
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 5