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

• ChemBase ID: 837964
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: C1(=O)N(c2c(C(=O)NCC3Cc4c(OC3)cccc4)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-19-9-10-24(21(27)23-19)17-7-3-2-6-16(17)20(26)22-12-14-11-15-5-1-4-8-18(15)28-13-14/h1-8,14H,9-13H2,(H,22,26)(H,23,25,27)
• InChIKey: ZFUYPGHOEKEMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.12377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5312017
• LogD (pH = 7.4): 1.5311217
• Log P: 1.5312029
• Molar Refractivity: 102.8669 cm^3
• Polarizability: 39.13735 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.36
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4