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

• ChemBase ID: 737996
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCC2c3c(CCO2)cccc3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H19N3O4/c24-18-12-23(20(26)22-18)15-7-5-14(6-8-15)19(25)21-11-17-16-4-2-1-3-13(16)9-10-27-17/h1-8,17H,9-12H2,(H,21,25)(H,22,24,26)
• InChIKey: GKITUWCBTXCFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(2,4-dioxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2827665
• LogD (pH = 7.4): 1.2736877
• Log P: 1.2828836
• Molar Refractivity: 98.3314 cm^3
• Polarizability: 37.234985 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.064496

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.84
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4