N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase ID: 708286
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2cc3c(OCCC3)cc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H19N3O4/c24-18-12-23(20(26)22-18)16-6-4-14(5-7-16)19(25)21-11-13-3-8-17-15(10-13)2-1-9-27-17/h3-8,10H,1-2,9,11-12H2,(H,21,25)(H,22,24,26)
• InChIKey: VYFVIFKKBGLDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(2,4-dioxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5568722
• LogD (pH = 7.4): 1.5477935
• Log P: 1.5569894
• Molar Refractivity: 98.6819 cm^3
• Polarizability: 37.222725 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: 1.97
• LOG S: -3.55
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4