N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 677807
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C1(C(=O)NCCc2nc(cc(n2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H21N3O2/c1-12-9-13(2)21-17(20-12)7-8-19-18(22)15-10-14-5-3-4-6-16(14)23-11-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: ILTYUTMKHOGWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9387652
• LogD (pH = 7.4): 1.9395175
• Log P: 1.9395272
• Molar Refractivity: 87.9066 cm^3
• Polarizability: 33.863197 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.08
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4