5-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 817021
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: n1(c(=O)c(c(n(c1=O)C)C)c1cc2nc(oc2cc1)C1CC1)C
• Canonical SMILES: Cc1c(c2ccc3c(c2)nc(o3)C2CC2)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H17N3O3/c1-9-14(16(21)20(3)17(22)19(9)2)11-6-7-13-12(8-11)18-15(23-13)10-4-5-10/h6-8,10H,4-5H2,1-3H3
• InChIKey: ALUWWNCEVPRPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1,3,6-trimethylpyrimidine-2,4-dione
• Synonyms: 5-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1,3,6-trimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7117001
• LogD (pH = 7.4): 1.7117021
• Log P: 1.7117022
• Molar Refractivity: 84.5389 cm^3
• Polarizability: 32.9499 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -2.96
• Polar Surface Area: 70.03 Å^2
• Rotatable Bonds: 2