6-tert-butyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide

• ChemBase ID: 597443
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1c(=O)[nH]c(cc1C(C)(C)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-20(2,3)17-11-15(22-19(25)23-17)18(24)21-12-13-8-9-26-16-7-5-4-6-14(16)10-13/h4-7,11,13H,8-10,12H2,1-3H3,(H,21,24)(H,22,23,25)
• InChIKey: YSAPHIBMWLTUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: 6-tert-butyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H-pyrimidine-4-carboxamide
• Synonyms: 6-tert-butyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.566633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6447055
• LogD (pH = 7.4): 2.6197712
• Log P: 2.6450367
• Molar Refractivity: 100.4537 cm^3
• Polarizability: 38.23611 Å^3
• Polar Surface Area: 79.79 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: 1.36
• LOG S: -2.95
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4