N-(2-methoxyethyl)-4-methyl-3-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 520134
• Molecular Formular: C19H24N4O5
• Molecular Mass: 388.41766
• Monoisotopic Mass: 388.17466989
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCc1oncc1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCc1ccno1
• InChI: InChI=1S/C19H24N4O5/c1-23-14(10-18(24)21-11-15-5-6-22-28-15)12-27-17-4-3-13(9-16(17)23)19(25)20-7-8-26-2/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: UBQZZSDSFYBEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-methyl-3-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-4-methyl-3-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-{2-[(isoxazol-5-ylmethyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.066614
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.020051546
• LogD (pH = 7.4): -0.02005033
• Log P: -0.020049475
• Molar Refractivity: 103.1046 cm^3
• Polarizability: 38.40139 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -3.0
• LOG S: -0.78
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 8