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

• ChemBase ID: 445588
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N(CC(=O)N)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N(CC(=O)N)C
• InChI: InChI=1S/C18H26N4O5/c1-21(10-16(19)23)17(24)9-13-11-27-15-5-4-12(8-14(15)22(13)2)18(25)20-6-7-26-3/h4-5,8,13H,6-7,9-11H2,1-3H3,(H2,19,23)(H,20,25)
• InChIKey: TXDCGIKGEJPGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.000866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1343541
• LogD (pH = 7.4): -1.1343523
• Log P: -1.1343523
• Molar Refractivity: 99.976 cm^3
• Polarizability: 37.714294 Å^3
• Polar Surface Area: 114.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -3.06
• LOG S: -0.66
• Polar Surface Area: 114.2 Å^2
• Rotatable Bonds: 8