N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 411823
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C16H22N4O3/c1-9-14(10(2)18-16(22)17-9)15(21)20(3)8-12-11-6-4-5-7-13(11)23-19-12/h9H,4-8H2,1-3H3,(H2,17,18,22)
• InChIKey: JXORCUNJLBFVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N,4,6-trimethyl-2-oxo-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.620112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16384801
• LogD (pH = 7.4): 0.16384731
• Log P: 0.16384964
• Molar Refractivity: 86.7139 cm^3
• Polarizability: 32.01592 Å^3
• Polar Surface Area: 87.47 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: 1.09
• LOG S: -2.45
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3