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

• ChemBase ID: 478514
• Molecular Formular: C19H27N5O4
• Molecular Mass: 389.44878
• Monoisotopic Mass: 389.20630437
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCN1C(=O)NCC1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C19H27N5O4/c1-22(2)18(26)13-4-5-16-15(10-13)23(3)14(12-28-16)11-17(25)20-6-8-24-9-7-21-19(24)27/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,20,25)(H,21,27)
• InChIKey: LWRVASQBYSZFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N,N,4-trimethyl-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: N,N,4-trimethyl-3-(2-oxo-2-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.617796
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79427475
• LogD (pH = 7.4): -0.7942734
• Log P: -0.7942731
• Molar Refractivity: 104.9204 cm^3
• Polarizability: 39.253284 Å^3
• Polar Surface Area: 94.22 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: -1.13
• LOG S: -2.38
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 6