3-({[(tert-butylcarbamoyl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 499104
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(=O)NC(C)(C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCC(=O)NC(C)(C)C
• InChI: InChI=1S/C20H30N4O4/c1-20(2,3)22-18(26)11-21-17(25)10-14-12-28-16-8-7-13(19(27)23(4)5)9-15(16)24(14)6/h7-9,14H,10-12H2,1-6H3,(H,21,25)(H,22,26)
• InChIKey: QPLZIWDCFBDWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(tert-butylcarbamoyl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-({[(tert-butylcarbamoyl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-(2-{[2-(tert-butylamino)-2-oxoethyl]amino}-2-oxoethyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1902572
• LogD (pH = 7.4): 0.19025685
• Log P: 0.19025886
• Molar Refractivity: 107.6348 cm^3
• Polarizability: 40.647762 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.07
• LOG S: -3.3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6