N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide

• ChemBase ID: 677281
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C1(=O)N(c2c(C(=O)NC3Cc4c(OC3)cccc4)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O4/c24-18-9-10-23(20(26)22-18)16-7-3-2-6-15(16)19(25)21-14-11-13-5-1-4-8-17(13)27-12-14/h1-8,14H,9-12H2,(H,21,25)(H,22,24,26)
• InChIKey: SERMXYVPLPWWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4864472
• LogD (pH = 7.4): 1.4863672
• Log P: 1.4864483
• Molar Refractivity: 97.9269 cm^3
• Polarizability: 37.302162 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -3.26
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3